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

• ChemBase ID: 259423
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: c1(nn[nH]n1)C(N)C
• Canonical SMILES: CC(c1n[nH]nn1)N
• InChI: InChI=1S/C3H7N5/c1-2(4)3-5-7-8-6-3/h2H,4H2,1H3,(H,5,6,7,8)
• InChIKey: NDMDHZMRQFSFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33876-24-3
• MDL Number: MFCD08059984; MFCD12912749
• PubChem SID: 164315333
• PubChem CID: 566622

CALCULATED PROPERTIES

• Acid pKa: 6.0834627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5494142
• LogD (pH = 7.4): -2.549398
• Log P: -2.548478
• Molar Refractivity: 30.6129 cm^3
• Polarizability: 10.662552 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): -1.192

Product Information

• Purity: 95%