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

• ChemBase ID: 28389
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1[nH]c(cc1C)CN
• Canonical SMILES: Cc1cc([nH]n1)CN
• InChI: InChI=1S/C5H9N3/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3,(H,7,8)
• InChIKey: JDYUVIGEKYZHLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1H-pyrazol-5-yl)methanamine; (5-methyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (5-methyl-2H-pyrazol-3-yl)methanamine; (5-methyl-1H-pyrazol-3-yl)methanamine
• Synonyms: 1-(3-methyl-1H-pyrazol-5-yl)methanamine; (3-methyl-1H-pyrazol-5-yl)methanamine; (3-Methyl-1H-pyrazol-5-yl)methylamine hydrochloride; 1-(5-METHYL-1H-PYRAZOL-3-YL)METHANAMINE

Database IDs

• CAS Number: 479500-37-3
• MDL Number: MFCD09750226; MFCD08059768
• PubChem SID: 160991696
• PubChem CID: 7446898

CALCULATED PROPERTIES

• Acid pKa: 14.487515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9825847
• LogD (pH = 7.4): -1.3623177
• Log P: -0.31576854
• Molar Refractivity: 32.8463 cm^3
• Polarizability: 12.261459 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.538

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%