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

• ChemBase ID: 124547
• Molecular Formular: C9H12ClN5
• Molecular Mass: 225.67808
• Monoisotopic Mass: 225.07812309
• SMILES: n1n[nH]c(n1)CCc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)CCc1nnn[nH]1.Cl
• InChI: InChI=1S/C9H11N5.ClH/c10-8-4-1-7(2-5-8)3-6-9-11-13-14-12-9;/h1-2,4-5H,3,6,10H2,(H,11,12,13,14);1H
• InChIKey: NKNQEPBGQXQQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218900
• PubChem CID: 51052008

CALCULATED PROPERTIES

• Acid pKa: 5.098655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2593983
• LogD (pH = 7.4): -0.7333213
• Log P: 0.48661342
• Molar Refractivity: 56.7826 cm^3
• Polarizability: 19.662287 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl