2-[2-(azepan-1-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 31239
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)CN1CCCCCC1
• Canonical SMILES: OC(=O)Cn1c(CN2CCCCCC2)nc2c1cccc2
• InChI: InChI=1S/C16H21N3O2/c20-16(21)12-19-14-8-4-3-7-13(14)17-15(19)11-18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,20,21)
• InChIKey: DEMCQRWVDGJGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(azepan-1-ylmethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: (2-Azepan-1-ylmethyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD07397467
• PubChem SID: 160994546
• PubChem CID: 6494229

CALCULATED PROPERTIES

• Acid pKa: 3.9776769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4399078
• LogD (pH = 7.4): -0.51682615
• Log P: -0.43534788
• Molar Refractivity: 80.5625 cm^3
• Polarizability: 32.524036 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false