ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoate

• ChemBase ID: 173397
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1cc(cc2c1n(c(n2)CCCC(=O)OCC)C)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc2c(c1)nc(n2C)CCCC(=O)OCC)CCO
• 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
• InChIKey: SJYOJVBTSZGDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoate
• IUPAC Traditional name: ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1,3-benzodiazol-2-yl}butanoate
• Synonyms: 5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic Acid Ethyl Ester; 5-[Bis(2-hydroxyethyl)amino]-1-methyl-2-benzimidazolebutyric Acid Ethyl Ester; [1-Methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

Database IDs

• CAS Number: 3543-74-6
• PubChem SID: 164229307
• PubChem CID: 13086945

CALCULATED PROPERTIES

• Acid pKa: 15.278069
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11719286
• LogD (pH = 7.4): 1.0398405
• Log P: 1.1062181
• Molar Refractivity: 96.3311 cm^3
• Polarizability: 37.957687 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Light Tan Solid
• Melting Point: 98-101°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere