(1-methyl-1H-pyrazol-5-yl)methanamine

• ChemBase ID: 77439
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1ccc(n1C)CN
• Canonical SMILES: Cn1nccc1CN
• InChI: InChI=1S/C5H9N3/c1-8-5(4-6)2-3-7-8/h2-3H,4,6H2,1H3
• InChIKey: XNTFQMKXUFFUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (2-methylpyrazol-3-yl)methanamine
• Synonyms: (1-Methyl-1H-pyrazol-5-yl)methylamine; 5-(Aminomethyl)-1-methyl-1H-pyrazole 97%; (1-methyl-1H-pyrazol-5-yl)methylamine

Database IDs

• CAS Number: 863548-52-1
• MDL Number: MFCD03419808
• PubChem SID: 162042311
• PubChem CID: 7019421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3797688
• LogD (pH = 7.4): -1.9112726
• Log P: -0.55312455
• Molar Refractivity: 43.3123 cm^3
• Polarizability: 12.259456 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 292°C
• Boiling Point: 140°C/8mm
• Hydrophobicity(logP): -0.791

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%