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

• ChemBase ID: 237035
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: n1n(nnc1N)C(C)C
• Canonical SMILES: Nc1nnn(n1)C(C)C
• InChI: InChI=1S/C4H9N5/c1-3(2)9-7-4(5)6-8-9/h3H,1-2H3,(H2,5,7)
• InChIKey: NEJVMYROZIQXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07432847
• PubChem SID: 164292945
• PubChem CID: 4771131

CALCULATED PROPERTIES

• Acid pKa: 13.236641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47960737
• LogD (pH = 7.4): 0.47960687
• Log P: 0.47960746
• Molar Refractivity: 47.0389 cm^3
• Polarizability: 12.034019 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.806

Product Information

• Purity: 95%