(1-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 24519
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1n(cc(c1)CN)C
• Canonical SMILES: NCc1cnn(c1)C
• InChI: InChI=1S/C5H9N3/c1-8-4-5(2-6)3-7-8/h3-4H,2,6H2,1H3
• InChIKey: KFTRXTSNTQSGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-methylpyrazol-4-yl)methanamine
• Synonyms: (1-methyl-1H-pyrazol-4-yl)methanamine; 1-(1-methyl-1H-pyrazol-4-yl)methanamine; (1-Methyl-1H-pyrazol-4-yl)methylamine; C-(1-Methyl-1H-pyrazol-4-yl)-methylamine; 4-Aminomethyl-1-methylpyrazole

Database IDs

• CAS Number: 400877-05-6
• MDL Number: MFCD02090924
• PubChem SID: 160987826
• PubChem CID: 671225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4003403
• LogD (pH = 7.4): -2.1539252
• Log P: -0.4731257
• Molar Refractivity: 43.4348 cm^3
• Polarizability: 12.25878 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.863
• Hydrophobicity(logP): -0.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%