1H-1,2,3,4-tetrazol-5-ylmethanamine

• ChemBase ID: 118292
• Molecular Formular: C2H5N5
• Molecular Mass: 99.0946
• Monoisotopic Mass: 99.05449519
• SMILES: n1n[nH]nc1CN
• Canonical SMILES: NCc1n[nH]nn1
• InChI: InChI=1S/C2H5N5/c3-1-2-4-6-7-5-2/h1,3H2,(H,4,5,6,7)
• InChIKey: ZHCLIFKUVIFYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3,4-tetrazol-5-ylmethanamine; (2H-1,2,3,4-tetrazol-5-yl)methanamine; 2H-1,2,3,4-tetrazol-5-ylmethanamine
• IUPAC Traditional name: 1H-1,2,3,4-tetrazol-5-ylmethanamine; 2H-1,2,3,4-tetrazol-5-ylmethanamine
• Synonyms: (1H-tetrazol-5-ylmethyl)amine; 1H-1,2,3,4-tetrazol-5-ylmethanamine; C-(2H-TETRAZOL-5-YL)-METHYLAMINE; (2H-tetrazol-5-ylmethyl)amine

Database IDs

• CAS Number: 31602-63-8
• MDL Number: MFCD06739102; MFCD00190187
• PubChem SID: 162091183
• PubChem CID: 5146781

CALCULATED PROPERTIES

• Acid pKa: 6.0882444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6494582
• LogD (pH = 7.4): -2.0924523
• Log P: -2.0672007
• Molar Refractivity: 25.9932 cm^3
• Polarizability: 8.838183 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Partition Coefficient: -1.283
• Hydrophobicity(logP): -1.511

Product Information

• Purity: 95%; 98%