1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 143706
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: Cc1c(cnn1C)C(C)N
• Canonical SMILES: CC(c1cnn(c1C)C)N
• InChI: InChI=1S/C7H13N3/c1-5(8)7-4-9-10(3)6(7)2/h4-5H,8H2,1-3H3
• InChIKey: UKAIZVWWRMRVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1,5-dimethylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1,5-Dimethyl-1H-pyrazol-4-yl)ethanamine; 1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• CAS Number: 936939-85-4
• MDL Number: MFCD03422568
• PubChem SID: 162237923
• PubChem CID: 17024833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8275456
• LogD (pH = 7.4): -1.7702142
• Log P: 0.14301066
• Molar Refractivity: 53.0033 cm^3
• Polarizability: 15.862877 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.263

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H13N3

DETAILS

Sigma Aldrich - CBR00105

Other Notes
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Legal Information
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