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| CAS No.: | 123948-87-8 |
|---|---|
| Name: | Topotecan |
| Article Data: | 8 |
| Molecular Structure: | |
|
|
|
| Formula: | C23H23N3O5 |
| Molecular Weight: | 421.453 |
| Synonyms: | 4-Ethyl-4,9-dihydroxy-10-[(dimethylamino)methyl]-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione;9-Dimethylaminomethyl-10-hydroxycamptothecin;(S)-10-((Dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione;1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione,10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-, (4S)-; |
| EINECS: | 231-595-7 |
| Density: | 1.49 g/cm3 |
| Melting Point: | ?114 °C |
| Boiling Point: | 782.9 °C at 760 mmHg |
| Flash Point: | 427.3 °C |
| Solubility: | soluble in water |
| Appearance: | light yellow needle crystal or crystalline powder |
| Hazard Symbols: |
 T, C, F, Xi
|
| Risk Codes: | 36/37/38-67-35-20-11-34 |
| Safety: | 26-45-36/37/39-37/39 |
| Transport Information: | UN 3286 3/PG 2 |
| PSA: | 104.89000 |
| LogP: | 1.84680 |
- 144851-82-1METHYL2-AMINO-3-FLUOROBENZOATE
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- 173606-50-3BOC-10-AMINODECANOIC ACID
- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 47087-37-6Z-D-Glu-OMe
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
| Conditions | Yield |
|---|---|
| With acetic acid Mannich reaction; | 65% |
| In acetic acid at 40 - 90℃; Mannich Aminomethylation; |
- 75-09-2
dichloromethane
- 19685-09-7
(S)-10-hydroxycamptothecin
- 124-40-3
dimethyl amine
- 123948-87-8
topotecan
| Conditions | Yield |
|---|---|
| With potassium carbonate at 20℃; for 5h; Mannich reaction; | 65% |
- 7689-03-4
camptothecin
- 123948-87-8
topotecan
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: H2; AcOH / PtO2 1.2: 51 percent / Pb(OAc)4; AcOH 2.1: 65 percent / aq. AcOH View Scheme |
- 19685-09-7
(S)-10-hydroxycamptothecin
- 30354-18-8
N,N-dimethyl(methylene)ammonium chloride
- 123948-87-8
topotecan
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane; isopropyl alcohol at 20 - 35℃; for 12h; Mannich Reaction; |
| Conditions | Yield |
|---|---|
| Stage #1: topotecan With 1H-imidazole In N,N-dimethyl-formamide for 0.166667h; Inert atmosphere; Stage #2: triethylsilyl chloride With dmap In N,N-dimethyl-formamide | 94% |
| With 1H-imidazole; dmap In N,N-dimethyl-formamide for 52.1667h; | 94% |
- 123948-87-8
topotecan
- 284049-22-5
tert-butyl (2-isocyanatoethyl)carbamate
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 0 - 20℃; for 2h; | 69% |
- 123948-87-8
topotecan
- 113238-61-2
tert-butyl 2-isocyanatoacetate
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 0 - 20℃; for 2h; | 68% |
- 123948-87-8
topotecan
- 145577-00-0
[11C]methyl triflate
| Conditions | Yield |
|---|---|
| In acetonitrile | 60% |
| In acetonitrile at -15 - 80℃; |
- 123948-87-8
topotecan
| Conditions | Yield |
|---|---|
| With phosphate buffer Ambient temperature; other camptothecin lactone; also in the presence of DNA oligonucleotides; rate of hydrolysis; | |
| With poly(DL-lactide-co-glycolide); poly(vinyl alcohol) In various solvents at 37℃; for 192h; pH=7.4; Product distribution; Kinetics; Further Variations:; reaction times; Hydrolysis; | |
| With water at 37℃; |
- 123948-87-8
topotecan
- 119413-54-6, 123949-07-5
Topotecan hydrochloride
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; water at 10 - 30℃; for 2h; Product distribution / selectivity; |
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Specification
1. Introduction of Topotecan
The Topotecane with CAS registry number of 123948-87-8, has the systematic name is (4S)-10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione. It belongs to product categories of APIs. This chemical is a light yellow needle crystal or crystalline powder and it can be used as anti-cancer drugs.
2. Properties of Topotecan
Physical properties about Topotecane are: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.06; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 21.36; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 81.2Å2; (13)Index of Refraction: 1.733; (14)Molar Refractivity: 112.73 cm3; (15)Molar Volume: 281.3 cm3; (16)Polarizability: 44.69×10-24cm3; (17)Surface Tension: 82.8 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 427.3 °C; (20)Enthalpy of Vaporization: 119.49 kJ/mol; (21)Boiling Point: 782.9 °C at 760 mmHg; (22)Vapour Pressure: 8.13E-26 mmHg at 25 °C
3. Structure Descriptors of Topotecan
You could convert the following datas into the molecular structure:
1). Canonical SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O
2). Isomeric SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=C(C5=C4)CN(C)C)O)O
3). InChI: InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
4). InChIKey: UCFGDBYHRUNTLO-QHCPKHFHSA-N
4. Preparation of Topotecan
Preparation of Topotecane: it is prepared by reaction of 37% formaldehyde with 40% dimethylamine. Besides, The reaction needs reagent acetic acid.
5. Safety Information of Topotecan
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it has highly flammable and may causes severe burns. What's more, it is harmful by inhalation. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you feel unwell or accident happens seek medical advice immediately.