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| CAS No.: | 97832-05-8 |
|---|---|
| Name: | Bendamustine |
| Molecular Structure: | |
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| Formula: | C16H21Cl2N3O2·HCl |
| Molecular Weight: | 394.729 |
| Synonyms: | 2-Benzimidazolebutyricacid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (7CI); |
| Melting Point: | 149-151°C |
| Boiling Point: | 585.2 °C at 760 mmHg |
| Flash Point: | 307.7 °C |
| PSA: | 58.36000 |
| LogP: | 4.06660 |
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Specification
The Bendamustine, with the CAS registry number 97832-05-8, is also known as 4-[5-[Bis(2-chloroethyl)amino]-1-methyl-benzimidazol-2-yl]butyric acid hydrochloride. This chemical's molecular formula is C16H21Cl2N3O2·HCl and molecular weight is 394.72. What's more, its systematic name is called 4-{5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid hydrochloride (1:1).
Physical properties about Bendamustine are: (1) ACD/LogP: 2.69; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.81; (4) ACD/LogD (pH 7.4): 0.05; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 9.11; (8) ACD/KOC (pH 7.4): 1.57; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 9; (12) Polar Surface Area: 47.36 Å2; (13) Flash Point: 307.7 °C; (14) Enthalpy of Vaporization: 91.95 kJ/mol; (15) Boiling Point: 585.2 °C at 760 mmHg; (16) Vapour Pressure: 1.55E-14 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.ClCCN(c2ccc1c(nc(n1C)CCCC(=O)O)c2)CCCl
(2) InChI: InChI=1/C16H21Cl2N3O2.ClH/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23;/h5-6,11H,2-4,7-10H2,1H3,(H,22,23);1H
(3) InChIKey: ZHSKUOZOLHMKEA-UHFFFAOYAA