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

• ChemBase ID: 282985
• Molecular Formular: C4H11Cl2N5
• Molecular Mass: 200.06964
• Monoisotopic Mass: 199.03915074
• SMILES: n1n[nH]c(n1)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nnn[nH]1.Cl.Cl
• InChI: InChI=1S/C4H9N5.2ClH/c5-3-1-2-4-6-8-9-7-4;;/h1-3,5H2,(H,6,7,8,9);2*1H
• InChIKey: WXLBARDGEHOPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22370002
• PubChem SID: 180668516
• PubChem CID: 72149094

CALCULATED PROPERTIES

• Acid pKa: 5.0664268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.722134
• LogD (pH = 7.4): -2.5931404
• Log P: -2.5920997
• Molar Refractivity: 35.5734 cm^3
• Polarizability: 12.411483 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.023

Product Information

• Purity: 95%