3-(1H-1,2,3,4-tetrazol-1-yl)aniline hydrochloride

• ChemBase ID: 14514
• Molecular Formular: C7H8ClN5
• Molecular Mass: 197.62492
• Monoisotopic Mass: 197.04682296
• SMILES: c1(n2cnnn2)cc(ccc1)N.Cl
• Canonical SMILES: Nc1cccc(c1)n1cnnn1.Cl
• InChI: InChI=1S/C7H7N5.ClH/c8-6-2-1-3-7(4-6)12-5-9-10-11-12;/h1-5H,8H2;1H
• InChIKey: FWLXOJOZFZDECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-1-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)aniline hydrochloride
• Synonyms: 3-Tetrazol-1-yl-phenylamine hydrochloride; 3-(1H-tetrazol-1-yl)aniline hydrochloride

Database IDs

• CAS Number: 14213-12-8
• MDL Number: MFCD06687920
• PubChem SID: 160977821
• PubChem CID: 16248238

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1633411
• LogD (pH = 7.4): 0.18150754
• Log P: 0.1817442
• Molar Refractivity: 47.6933 cm^3
• Polarizability: 16.800022 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.672

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl