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

• ChemBase ID: 271269
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: n1n[nH]c(n1)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)c1nnn[nH]1.Cl
• InChI: InChI=1S/C8H9N5.ClH/c9-5-6-1-3-7(4-2-6)8-10-12-13-11-8;/h1-4H,5,9H2,(H,10,11,12,13);1H
• InChIKey: AYGATWAUTLJNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089384
• PubChem SID: 164327179
• PubChem CID: 23224690

CALCULATED PROPERTIES

• Acid pKa: 4.2732286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1893706
• LogD (pH = 7.4): -1.1660819
• Log P: -1.1661971
• Molar Refractivity: 61.8936 cm^3
• Polarizability: 19.023863 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%