cyclopropyl(1H-1,2,3,4-tetrazol-5-yl)methanamine

• ChemBase ID: 275327
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: c1(nnn[nH]1)C(C1CC1)N
• Canonical SMILES: NC(c1nnn[nH]1)C1CC1
• InChI: InChI=1S/C5H9N5/c6-4(3-1-2-3)5-7-9-10-8-5/h3-4H,1-2,6H2,(H,7,8,9,10)
• InChIKey: HOMUDZHZFXJWRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14622886
• PubChem SID: 164331237
• PubChem CID: 54593634

CALCULATED PROPERTIES

• Acid pKa: 3.0432932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1257155
• LogD (pH = 7.4): -2.1253743
• Log P: -2.1247451
• Molar Refractivity: 37.8063 cm^3
• Polarizability: 13.601283 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): -0.758

Product Information

• Purity: 95%