[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine

• ChemBase ID: 16981
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(n[nH]c1C)C)CCNC
• Canonical SMILES: CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H15N3/c1-6-8(4-5-9-3)7(2)11-10-6/h9H,4-5H2,1-3H3,(H,10,11)
• InChIKey: PEYGUQISYVTMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amine
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-4-yl)-N-methylethanamine; [2-(3,5-Dimethyl-1H-pyrazol-4-yl)-ethyl]-methyl-amine; 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

Database IDs

• CAS Number: 401632-42-6
• MDL Number: MFCD03043479
• PubChem SID: 160980288
• PubChem CID: 645354

CALCULATED PROPERTIES

• Acid pKa: 16.281504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7617517
• LogD (pH = 7.4): -2.0117946
• Log P: 0.45537132
• Molar Refractivity: 47.4896 cm^3
• Polarizability: 17.630983 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H15N3

DETAILS

Sigma Aldrich - CBR00097

Other Notes
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Legal Information
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