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

• ChemBase ID: 274300
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: c1(nnn[nH]1)C1(N)CCC1
• Canonical SMILES: NC1(CCC1)c1nnn[nH]1
• InChI: InChI=1S/C5H9N5/c6-5(2-1-3-5)4-7-9-10-8-4/h1-3,6H2,(H,7,8,9,10)
• InChIKey: YTEANTQAPNHFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12796313
• PubChem SID: 164330210
• PubChem CID: 54593115

CALCULATED PROPERTIES

• Acid pKa: 2.9693353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9797585
• LogD (pH = 7.4): -1.9796239
• Log P: -1.978944
• Molar Refractivity: 37.971 cm^3
• Polarizability: 13.601112 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.608

Product Information

• Purity: 95%