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

• ChemBase ID: 246334
• Molecular Formular: C4H10ClN5
• Molecular Mass: 163.6087
• Monoisotopic Mass: 163.06247303
• SMILES: n1nn(c(n1)CCN)C.Cl
• Canonical SMILES: NCCc1nnnn1C.Cl
• InChI: InChI=1S/C4H9N5.ClH/c1-9-4(2-3-5)6-7-8-9;/h2-3,5H2,1H3;1H
• InChIKey: QZTIGPIJFJZNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302244
• PubChem CID: 71757956

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.194073
• LogD (pH = 7.4): -3.2156985
• Log P: -1.2113407
• Molar Refractivity: 46.0344 cm^3
• Polarizability: 12.335851 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.446

Product Information

• Purity: 95%