CAS No.3543-74-6,5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3543-74-6
Name:	5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester
Article Data:	11

Formula:	C₁₈H₂₇N₃O₄
Molecular Weight:	349.43
Synonyms:	2-Benzimidazolebutyricacid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, ethyl ester (7CI,8CI);4-[5-[Bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid ethylester;
EINECS:	680-672-5
Density:	1.21 g/cm³
Melting Point:	98-101°C
Boiling Point:	580.6 °C at 760 mmHg
Flash Point:	305 °C
PSA:	87.82000
LogP:	1.25010

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Specification

The systematic name of 5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester is ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoate. With the CAS registry number 3543-74-6, it is also named as 1H-Benzimidazole-2-butanoicacid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, ethyl ester. In addition, its molecular formula is C₁₈H₂₇N₃O₄ and molecular weight is 349.42.

The other characteristics of 5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester can be summarized as: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 8.44; (7)ACD/KOC (pH 5.5): 14.81; (8)ACD/KOC (pH 7.4): 154.28; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 87.82 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 94.94 cm³; (15)Molar Volume: 288.1 cm³; (16)Polarizability: 37.63×10^-24cm³; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 305 °C; (20)Enthalpy of Vaporization: 91.35 kJ/mol; (21)Boiling Point: 580.6 °C at 760 mmHg; (22)Vapour Pressure: 2.53E-14 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OCCN(CCO)c1ccc2c(c1)nc(CCCC(=O)OCC)n2C
(2)InChI: InChI=1/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
(3)InChIKey: SJYOJVBTSZGDQH-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
(5)Std. InChIKey: SJYOJVBTSZGDQH-UHFFFAOYSA-N