2-{5-[1-(benzylamino)cyclohexyl]-1H-1,2,3,4-tetrazol-1-yl}acetic acid

• ChemBase ID: 310455
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(c(nnn1)C1(NCc2ccccc2)CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnnc1C1(CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C16H21N5O2/c22-14(23)12-21-15(18-19-20-21)16(9-5-2-6-10-16)17-11-13-7-3-1-4-8-13/h1,3-4,7-8,17H,2,5-6,9-12H2,(H,22,23)
• InChIKey: GJKBWWNNNBCCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(benzylamino)cyclohexyl]-1H-1,2,3,4-tetrazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[1-(benzylamino)cyclohexyl]-1,2,3,4-tetrazol-1-yl}acetic acid
• Synonyms: {5-[1-(benzylamino)cyclohexyl]-1H-tetrazol-1-yl}acetic acid

Database IDs

• CAS Number: 915920-47-7
• MDL Number: MFCD08060071

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.25158736
• LogD (pH = 7.4): -0.48243344
• Log P: -0.2561561
• Molar Refractivity: 97.8608 cm^3
• Polarizability: 32.887188 Å^3
• Polar Surface Area: 92.93 Å^2