(1,5-dimethyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 24725
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(c(c(c1)CN)C)C
• Canonical SMILES: NCc1cnn(c1C)C
• InChI: InChI=1S/C6H11N3/c1-5-6(3-7)4-8-9(5)2/h4H,3,7H2,1-2H3
• InChIKey: YMMVIBHFGRZKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 400756-31-2
• MDL Number: MFCD02055882
• PubChem SID: 160988032
• PubChem CID: 818472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2045403
• LogD (pH = 7.4): -1.9707637
• Log P: -0.27356437
• Molar Refractivity: 48.5845 cm^3
• Polarizability: 14.0212 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): -0.572

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%