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| CAS No.: | 112887-68-0 |
|---|---|
| Name: | Raltitrexed |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C21H22N4O6S |
| Molecular Weight: | 458.495 |
| Synonyms: | D1694;Tomudex (TN);L-Glutamic acid,N-[[5-[[(1,4-dihydro-2- methyl-4-oxo-6-quinazolinyl)methyl]methylamino]- 2-thienyl]carbonyl]-;ZD1694;Raltitrexed (JAN/USAN);D 1694;(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid;L-Glutamic acid, N-((5-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thienyl)carbonyl)-;Tomudex;ICI-D1694;ICI D1694;N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid;(S)-2-[(1-{5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophen-2-yl}-methanoyl)-amino]-pentanedioic acid;ZD 1694;D-1694; |
| EINECS: | 652-997-2 |
| Density: | 1.49 g/cm3 |
| Melting Point: | 176-180 °C |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/38 |
| Safety: | 26-37/39 |
| PSA: | 180.93000 |
| LogP: | 2.36810 |
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Chemistry
Molecular Structure of Raltitrexed (CAS NO.112887-68-0):
IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
Molecular formula:C21H22N4O6S
Molecular Weight: 458.489
ACD/LogP: -1.58
of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): -4.62
ACD/LogD (pH 7.4): -6.32
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1
ACD/KOC (pH 7.4): 1
H bond acceptors: 10
H bond donors: 4
Freely Rotating Bonds: 9
Polar Surface Area: 137.06Å2
Index of Refraction: 1.692
Molar Refractivity: 117.35 cm3
Molar Volume: 306.1 cm3
Surface Tension: 63 dyne/cm
Melting point: 176-180°C
Density: 1.49 g/cm3
Appearance: Yellow Crystalline Powder
Product Categories: Active Pharmaceutical Ingredients; Raltitrexed; Intermediates & Fine Chemicals; Pharmaceuticals
Safety Profile
Hazard Codes: 
Xi
Risk Statements:
36/38: Irritating to eyes and skin
The Safety Statements information of Raltitrexed:
37/39: Wear suitable gloves and eye/face protection
Specification
Raltitrexed , with CAS number of 112887-68-0, can be called L-glutamic acid, N-[[5-[[(1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]- ; L-glutamic acid, N-[[5-[[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]- ; N-(5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino]-2-thenoyl)-L-glutamic acid ; N-[(5-{Methyl[(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}-2-thienyl)carbonyl]-L-glutamic acid , it is a yellow crystalline powder. It is a Folate-based inhibitor of thymidylate synthase; rapidly and extensively metabolized to its more potent polyglutamate derivatives.