1-methyl-1H-pyrazol-5-amine

• ChemBase ID: 41442
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: c1(n(ncc1)C)N
• Canonical SMILES: Cn1nccc1N
• InChI: InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3
• InChIKey: JESRNIJXVIFVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-methylpyrazol-3-amine
• Synonyms: 5-Amino-1-methyl-1H-pyrazole; (1-Methyl-1H-pyrazol-5-yl)amine; 1-Methyl-5-aminopyrazole; NSC 76510; 5-Amino-1-methylpyrazole; 1-methyl-1H-pyrazol-5-ylamine; 1-Methyl-1H-pyrazol-5-amine; 2-Methyl-2H-pyrazol-3-amine; 5-Amino-1-methyl-1H-pyrazole 97%; 1-Methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 1192-21-8
• MDL Number: MFCD00068156
• PubChem SID: 162046205
• PubChem CID: 136927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34256616
• LogD (pH = 7.4): -0.33858013
• Log P: -0.33852908
• Molar Refractivity: 38.9151 cm^3
• Polarizability: 10.040649 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 70 - 72°C; 71-72°C; 72 - 74 °C; 72-74°C; 83-85°C
• Boiling Point: 95-96°C/0.5mm
• Hydrophobicity(logP): -0.189

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - A617475

An interesting synthetic intermediate.

REFERENCES

• McKeown, S., et al.: Bioorg. Med. Chem. Lett., 17, 1750 (2007)
• Zhang, H., et al.: Bioorg. Med. Chem., 16, 222 (2007)