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Basic Information
CAS No.: 2068-78-2
Name: Vincristine sulfate
Article Data: 3
Molecular Structure:
Molecular Structure of 2068-78-2 (Vincristine sulfate)
Formula: C46H56N4O10.H2SO4
Molecular Weight: 923.051
Synonyms: (2'β)-22-Oxovincaleukoblastine sulfate (1:1);22-oxovincaleukoblastine sulfate;22-Oxovincaleukoblastine Sulfate (1:1) (salt);Alkaloid extracted from Vinca rosea Linn;Kyocristine;Vincrisul;
EINECS: 218-190-0
Melting Point: 300 °C
Boiling Point: 273-281 °C
Solubility: ≥1 g/100 mL at 24 °C in water
Appearance: Crystalline solid
Hazard Symbols: ToxicT
Risk Codes: 61-36/37/38-63-23/24/25
Safety: 22-24/25-53-45-26-36/37/39
Transport Information: UN 2811 6.1/PG 2
PSA: 254.15000
LogP: 4.52220
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    Vincristine Sulphate

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Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 372.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 26 , 1981,p. 365.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 26 , 1981,p. 365.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .

Specification

The Leurocristine sulfate (1:1), with the CAS registry number 2068-78-2 and EINECS registry number 218-190-0, has the systemaic name of (2α,2'β,3α,4α,5β,19β)-22-oxovincaleukoblastine sulfate (1:1). And the molecular formula of this chemical is C46H56N4O10.H2SO4. It is a kind of crystalline solid, and usually used as antineoplastic and monoamine oxidase inhibitor. What's more, it is sensitive to hydrolysis, oxidation and heat, and incompatible with strong oxidizing agents. In addition, it should be stored at 2-8°C.

The physical properties of Leurocristine sulfate (1:1) are as following: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 2 ; (3)#H bond acceptors: 14; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 12; (6)Polar Surface Area: 138.31 Å2.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also toxic by inhalation, in contact with skin and if swallowed. What's more, it may cause harm to the unborn child. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Do not breathe dust and then try to avoid contacting with skin and eyes; Avoid exposure - obtain special instruction before use; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O.O=C(OC)[C@]4(c2c(c1ccccc1n2)CCN3C[C@](O)(CC)C[C@@H](C3)C4)c5c(OC)cc6c(c5)[C@@]89[C@@H](N6C=O)[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@@]7(/C=C\CN([C@@H]78)CC9)CC
(2)InChI: InChI=1/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
(3)InChIKey: AQTQHPDCURKLKT-JKDPCDLQBG

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LDLo intraperitoneal 4mg/kg (4mg/kg)   Cancer Chemotherapy and Pharmacology. Vol. 20, Pg. 21, 1987.
monkey LD oral > 4mg/kg (4mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 157, Pg. 299, 1965.
monkey LDLo intravenous 4mg/kg (4mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

BLOOD: CHANGES IN BONE MARROW NOT INCLUDED ABOVE
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 157, Pg. 299, 1965.
mouse LD50 intraperitoneal 3mg/kg (3mg/kg)   Drugs in Japan Vol. 6, Pg. 648, 1982.
mouse LD50 intravenous 1700ug/kg (1.7mg/kg)   Cancer Research. Vol. 39, Pg. 3575, 1979.
rat LD50 intraperitoneal 1900ug/kg (1.9mg/kg)   Drugs in Japan Vol. 6, Pg. 648, 1982.
rat LD50 intravenous 1010ug/kg (1.01mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"

KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED

BLOOD: NORMOCYTIC ANEMIA
Kiso to Rinsho. Clinical Report. Vol. 17, Pg. 1549, 1983.