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

• ChemBase ID: 261513
• Molecular Formular: C5H12ClN5
• Molecular Mass: 177.63528
• Monoisotopic Mass: 177.07812309
• SMILES: c1(nnn[nH]1)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(c1nnn[nH]1)N)C.Cl
• InChI: InChI=1S/C5H11N5.ClH/c1-3(2)4(6)5-7-9-10-8-5;/h3-4H,6H2,1-2H3,(H,7,8,9,10);1H
• InChIKey: LKEOFSHIFUEMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912910
• PubChem SID: 164317423
• PubChem CID: 45791820

CALCULATED PROPERTIES

• Acid pKa: 3.0437274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6619948
• LogD (pH = 7.4): -1.661612
• Log P: -1.6610223
• Molar Refractivity: 39.6085 cm^3
• Polarizability: 14.312717 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): -0.274

Product Information

• Purity: 95%