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

• ChemBase ID: 116440
• Molecular Formular: C8H8ClN5
• Molecular Mass: 209.63562
• Monoisotopic Mass: 209.04682296
• SMILES: n1(c(nnn1)CN)c1ccc(cc1)Cl
• Canonical SMILES: NCc1nnnn1c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClN5/c9-6-1-3-7(4-2-6)14-8(5-10)11-12-13-14/h1-4H,5,10H2
• InChIKey: UHHGKBCWUQUVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
• IUPAC Traditional name: [1-(4-chlorophenyl)-1,2,3,4-tetrazol-5-yl]methanamine
• Synonyms: {[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD09743260
• PubChem SID: 162100994
• PubChem CID: 42281794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3327029
• LogD (pH = 7.4): 0.33561158
• Log P: 0.8136497
• Molar Refractivity: 55.5981 cm^3
• Polarizability: 20.89896 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.195

Product Information

• Purity: 95+%
• Salt Data: HCl