1H-Benzimidazole-2-butanoicacid, 5-[bis(2-chloroethyl)amino]-1-methyl- (16506-27-7)

The 4-{5-[:Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-benzoimidazol-2-yl}-butyric acid, with the CAS registry number 16506-27-7, is also known as 1H-Benzimidazole-2-butanoic acid, 5-[bis (2-chloroethyl)amino]-1-methyl-, monohydrochloride. This chemical's molecular formula is C₁₆H₂₁C_l2N₃O₂ and molecular weight is 358.26. What's more, its IUPAC name is 4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid and systematic name is called 4-{5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid.This chemical's classification code is Antineoplastic Agents.

Physical properties about 4-{5-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-benzoimidazol-2-yl}-butyric acid 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) Index of Refraction: 1.599; (14) Molar Refractivity: 92.87 cm³; (15) Molar Volume: 271.7 cm³; (16) Surface Tension: 47.1 dyne/cm; (17) Density: 1.31 g/cm³; (18) Flash Point: 307.7 °C; (19) Enthalpy of Vaporization: 91.95 kJ/mol; (20) Boiling Point: 585.2 °C at 760 mmHg; (21) Vapour Pressure: 1.55E-14 mmHg at 25 °C. 

Preparation of 4-{5-[Bis-(2-chloro-ethyl)-amino]-1-methyl-1H-benzoimidazol-2-yl}-butyric acid: this chemical is prepared by reaction of Cytostasan.



This reaction needs reagent N(C₂H₅)₃ and solvent Methanol. The yield is 89 %.

You can still convert the following datas into molecular structure:
(1) SMILES: ClCCN(c2ccc1c(nc(n1C)CCCC(=O)O)c2)CCCl
(2) InChI: InChI=1/C16H21Cl2N3O2/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)
(3) InChIKey: YTKUWDBFDASYHO-UHFFFAOYAV