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

• ChemBase ID: 233995
• Molecular Formular: C8H10ClN5
• Molecular Mass: 211.6515
• Monoisotopic Mass: 211.06247303
• SMILES: n1(nnnc1)c1c(c(N)ccc1)C.Cl
• Canonical SMILES: Nc1cccc(c1C)n1cnnn1.Cl
• InChI: InChI=1S/C8H9N5.ClH/c1-6-7(9)3-2-4-8(6)13-5-10-11-12-13;/h2-5H,9H2,1H3;1H
• InChIKey: PAMHDNSEHPVNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447137
• PubChem SID: 164289905
• PubChem CID: 20847935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6801133
• LogD (pH = 7.4): 0.69497275
• Log P: 0.6951656
• Molar Refractivity: 52.7345 cm^3
• Polarizability: 18.56216 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%
• Salt Data: HCl