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

• ChemBase ID: 262124
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: c1(nnn[nH]1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1nnn[nH]1)c1ccccc1.Cl
• InChI: InChI=1S/C8H9N5.ClH/c9-7(8-10-12-13-11-8)6-4-2-1-3-5-6;/h1-5,7H,9H2,(H,10,11,12,13);1H
• InChIKey: MSJCHWUFIIPSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913078
• PubChem SID: 164318034
• PubChem CID: 45791980

CALCULATED PROPERTIES

• Acid pKa: 2.9350605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1811366
• LogD (pH = 7.4): -1.185861
• Log P: -1.180532
• Molar Refractivity: 50.4769 cm^3
• Polarizability: 18.351978 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.163

Product Information

• Purity: 95%