2-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 241689
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1n(cc(c1C)CCN)C
• Canonical SMILES: Cc1nn(cc1CCN)C
• InChI: InChI=1S/C7H13N3/c1-6-7(3-4-8)5-10(2)9-6/h5H,3-4,8H2,1-2H3
• InChIKey: HGQSWPBSWYFHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,3-dimethylpyrazol-4-yl)ethanamine
• Synonyms: 2-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449792
• PubChem SID: 164297599
• PubChem CID: 23005858

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0545793
• LogD (pH = 7.4): -2.2344348
• Log P: -0.053094316
• Molar Refractivity: 52.7813 cm^3
• Polarizability: 15.786719 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.463

Product Information

• Purity: 95%