1-(trimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 18862
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(nn(c1C)C)C)C(N)C
• Canonical SMILES: CC(c1c(C)nn(c1C)C)N
• InChI: InChI=1S/C8H15N3/c1-5(9)8-6(2)10-11(4)7(8)3/h5H,9H2,1-4H3
• InChIKey: ZTWKRDLLRAVAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(trimethylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethan-1-amine; 1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanamine; 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanamine; 1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-ethylamine

Database IDs

• CAS Number: 936940-12-4
• MDL Number: MFCD05864525
• PubChem SID: 160982169
• PubChem CID: 19576752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6943054
• LogD (pH = 7.4): -1.6240507
• Log P: 0.27438083
• Molar Refractivity: 57.5948 cm^3
• Polarizability: 17.624859 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.044

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H15N3

DETAILS

Sigma Aldrich - CBR00227

Other Notes
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Legal Information
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