methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 33376
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(cc(c1)CNC)C
• Canonical SMILES: CNCc1cnn(c1)C
• InChI: InChI=1S/C6H11N3/c1-7-3-6-4-8-9(2)5-6/h4-5,7H,3H2,1-2H3
• InChIKey: LEHGOSZFUSOULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(1-methylpyrazol-4-yl)methyl]amine
• Synonyms: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)methanamine; N-Methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]amine

Database IDs

• CAS Number: 179873-43-9
• MDL Number: MFCD02090919
• PubChem SID: 160996683
• PubChem CID: 565445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1166985
• LogD (pH = 7.4): -1.7121129
• Log P: -0.040545296
• Molar Refractivity: 48.2094 cm^3
• Polarizability: 14.100066 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.375

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%