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

• ChemBase ID: 310272
• Molecular Formular: C8H12ClN5O
• Molecular Mass: 229.66678
• Monoisotopic Mass: 229.07303771
• SMILES: n1n[nH]c(n1)c1cc(CN)ccc1.Cl.O
• Canonical SMILES: NCc1cccc(c1)c1nnn[nH]1.O.Cl
• InChI: InChI=1S/C8H9N5.ClH.H2O/c9-5-6-2-1-3-7(4-6)8-10-12-13-11-8;;/h1-4H,5,9H2,(H,10,11,12,13);1H;1H2
• InChIKey: GNZDGHXJCXQGLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.188159
• LogD (pH = 7.4): -1.1661165
• Log P: -1.166171
• Molar Refractivity: 61.8936 cm^3
• Polarizability: 19.024149 Å^3
• Polar Surface Area: 80.48 Å^2