methyl(1H-1,2,3,4-tetrazol-5-ylmethyl)amine

• ChemBase ID: 272857
• Molecular Formular: C3H7N5
• Molecular Mass: 113.12118
• Monoisotopic Mass: 113.07014525
• SMILES: n1nc([nH]n1)CNC
• Canonical SMILES: CNCc1nnn[nH]1
• InChI: InChI=1S/C3H7N5/c1-4-2-3-5-7-8-6-3/h4H,2H2,1H3,(H,5,6,7,8)
• InChIKey: VRVRXSMTHQDPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14643776
• PubChem SID: 164328767
• PubChem CID: 20577387

CALCULATED PROPERTIES

• Acid pKa: 2.9968874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.893508
• LogD (pH = 7.4): -2.8817542
• Log P: -2.892297
• Molar Refractivity: 30.8936 cm^3
• Polarizability: 10.662709 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -1.095

Product Information

• Purity: 95%