phenyl(2H-1,2,3,4-tetrazol-5-yl)methanamine

• ChemBase ID: 259425
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(nn[nH]n1)C(c1ccccc1)N
• Canonical SMILES: NC(c1n[nH]nn1)c1ccccc1
• InChI: InChI=1S/C8H9N5/c9-7(8-10-12-13-11-8)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11,12,13)
• InChIKey: BVBOWMSUTQPATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(2H-1,2,3,4-tetrazol-5-yl)methanamine
• IUPAC Traditional name: phenyl(2H-1,2,3,4-tetrazol-5-yl)methanamine
• Synonyms: phenyl(2H-1,2,3,4-tetrazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD11592505
• PubChem SID: 164315335
• PubChem CID: 13405698

CALCULATED PROPERTIES

• Acid pKa: 6.035181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4613334
• LogD (pH = 7.4): -0.07930505
• Log P: 0.014486966
• Molar Refractivity: 50.3511 cm^3
• Polarizability: 18.341637 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%