1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine

• ChemBase ID: 35479
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(nc(cc1C)C)CC(N)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)N
• InChI: InChI=1S/C8H15N3/c1-6(9)5-11-8(3)4-7(2)10-11/h4,6H,5,9H2,1-3H3
• InChIKey: FODFRQFRJYJPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine
• IUPAC Traditional name: 1-(3,5-dimethylpyrazol-1-yl)propan-2-amine
• Synonyms: 1-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-2-amine; 1-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-2-amine

Database IDs

• CAS Number: 936940-34-0
• MDL Number: MFCD04970167
• PubChem SID: 160998786
• PubChem CID: 6483889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6643038
• LogD (pH = 7.4): -2.0148492
• Log P: 0.35162857
• Molar Refractivity: 57.0712 cm^3
• Polarizability: 17.62895 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.489

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - CBR00445

Other Notes
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Legal Information
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