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

• ChemBase ID: 283004
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: c1(nnn[nH]1)C(N)(C)C
• Canonical SMILES: CC(c1nnn[nH]1)(N)C
• InChI: InChI=1S/C4H9N5/c1-4(2,5)3-6-8-9-7-3/h5H2,1-2H3,(H,6,7,8,9)
• InChIKey: LGOYTARNYBSMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12796286
• PubChem SID: 180668535
• PubChem CID: 54595578

CALCULATED PROPERTIES

• Acid pKa: 2.9689472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1165287
• LogD (pH = 7.4): -2.116111
• Log P: -2.115707
• Molar Refractivity: 35.3262 cm^3
• Polarizability: 12.484898 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -0.803

Product Information

• Purity: 95%