1-methyl-1H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 160135
• Molecular Formular: C2H5N5
• Molecular Mass: 99.0946
• Monoisotopic Mass: 99.05449519
• SMILES: n1c(n(nn1)C)N
• Canonical SMILES: Cn1nnnc1N
• InChI: InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)
• InChIKey: GTKOKCQMHAGFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 1-methyl-1,2,3,4-tetrazol-5-amine
• Synonyms: 1-Methyl-1H-tetrazol-5-amine; 5-Amino-1-methyl-1,2,3,4-tetrazole; 5-Amino-1-methyl-1H-tetrazole; (1-Methyl-1H-tetrazol-5-yl)amine; 1-Methyl-5-aminotetrazole; 1-Methyl-5-tetrazolamine; 5-Amino-1-methyltetrazole; NSC 11104; 5-Amino-1-methyl-1H-tetrazole; 1-methyl-1H-1,2,3,4-tetrazol-5-amine

Database IDs

• CAS Number: 5422-44-6
• MDL Number: MFCD00186454
• PubChem SID: 162254270
• PubChem CID: 138492

CALCULATED PROPERTIES

• Acid pKa: 17.509766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79196495
• LogD (pH = 7.4): -0.79196423
• Log P: -0.79196423
• Molar Refractivity: 37.7083 cm^3
• Polarizability: 8.423648 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.634

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A609195

5-Amino-1-methyl-1H-tetrazole is an aminotetrazole derivative used in the preparation of chromone and thiachromone carboxyamido tetrazoles as anti-asthmatic agents.

REFERENCES

• Grynkiewicz, G., et al.: J. Biol. Chem., 260, 3440 (1985)
• Johnson, M., et al.: J. Med. Chem., 46, 3189 (1985)
• Suzuki, T., et al.: Chem. Pharm. Bull., 47, 876 (1985)