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

• ChemBase ID: 33047
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(n(nc1C)C)C)CNC
• Canonical SMILES: CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C8H15N3/c1-6-8(5-9-3)7(2)11(4)10-6/h9H,5H2,1-4H3
• InChIKey: DBORGGVCQYVMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amine; N-Methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)-methyl]amine; N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 514816-08-1
• MDL Number: MFCD02056512
• PubChem SID: 160996354
• PubChem CID: 579620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8089876
• LogD (pH = 7.4): -1.453686
• Log P: 0.2903862
• Molar Refractivity: 57.9506 cm^3
• Polarizability: 17.625204 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.063

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%