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

• ChemBase ID: 123670
• Molecular Formular: C7H8ClN5
• Molecular Mass: 197.62492
• Monoisotopic Mass: 197.04682296
• SMILES: c1(nnn[nH]1)c1c(N)cccc1.Cl
• Canonical SMILES: Nc1ccccc1c1nnn[nH]1.Cl
• InChI: InChI=1S/C7H7N5.ClH/c8-6-4-2-1-3-5(6)7-9-11-12-10-7;/h1-4H,8H2,(H,9,10,11,12);1H
• InChIKey: XVLMFQGSVKYVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218023
• PubChem CID: 17174977

CALCULATED PROPERTIES

• Acid pKa: 4.250169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69356185
• LogD (pH = 7.4): -1.1748312
• Log P: 0.21848276
• Molar Refractivity: 58.1206 cm^3
• Polarizability: 16.804272 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL