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

• ChemBase ID: 75864
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c(ccn1C)CN
• Canonical SMILES: Cn1ccc(n1)CN
• InChI: InChI=1S/C5H9N3/c1-8-3-2-5(4-6)7-8/h2-3H,4,6H2,1H3
• InChIKey: SSXDUSOCSNXBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 612511-81-6
• MDL Number: MFCD03419807
• PubChem SID: 162040782
• PubChem CID: 7019419

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0408354
• LogD (pH = 7.4): -1.4107604
• Log P: -0.3916538
• Molar Refractivity: 42.9126 cm^3
• Polarizability: 12.259668 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.791

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%; 98%