1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 117508
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c2c(n(c1)CCN(CC)CC)ccc(C(=O)O)c2
• Canonical SMILES: CCN(CCn1cnc2c1ccc(c2)C(=O)O)CC
• InChI: InChI=1S/C14H19N3O2/c1-3-16(4-2)7-8-17-10-15-12-9-11(14(18)19)5-6-13(12)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: WSFGKMCFQSGZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-[2-(diethylamino)ethyl]-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-[2-(diethylamino)ethyl]-1H-benzimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12737707
• PubChem SID: 162102725
• PubChem CID: 23433036

CALCULATED PROPERTIES

• Acid pKa: 2.3092217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.123907
• LogD (pH = 7.4): -0.86217344
• Log P: -0.8642024
• Molar Refractivity: 74.6377 cm^3
• Polarizability: 29.467337 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.951

Product Information

• Purity: 95+%