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

• ChemBase ID: 270844
• Molecular Formular: C3H8ClN5
• Molecular Mass: 149.58212
• Monoisotopic Mass: 149.04682296
• SMILES: n1n[nH]c(n1)CCN.Cl
• Canonical SMILES: NCCc1nnn[nH]1.Cl
• InChI: InChI=1S/C3H7N5.ClH/c4-2-1-3-5-7-8-6-3;/h1-2,4H2,(H,5,6,7,8);1H
• InChIKey: WMHQLIKURWWBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864345
• PubChem SID: 164326754
• PubChem CID: 19938442

CALCULATED PROPERTIES

• Acid pKa: 4.6101494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9304953
• LogD (pH = 7.4): -2.8805687
• Log P: -2.881461
• Molar Refractivity: 30.8184 cm^3
• Polarizability: 10.590061 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.402

Product Information

• Purity: 95%