(1,3-dimethyl-1H-pyrazol-5-yl)methanamine

• ChemBase ID: 74543
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(cc(n1C)CN)C
• Canonical SMILES: Cn1nc(cc1CN)C
• InChI: InChI=1S/C6H11N3/c1-5-3-6(4-7)9(2)8-5/h3H,4,7H2,1-2H3
• InChIKey: DAOWQCXPMWGSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dimethyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (2,5-dimethylpyrazol-3-yl)methanamine
• Synonyms: (1,3-Dimethyl-1H-pyrazol-5-yl)methylamine; 5-(Aminomethyl)-1,3-dimethyl-1H-pyrazole; (1,3-dimethyl-1H-pyrazol-5-yl)methylamine

Database IDs

• CAS Number: 499770-63-7
• MDL Number: MFCD02682038
• PubChem SID: 162039462
• PubChem CID: 1257670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.246832
• LogD (pH = 7.4): -1.7752768
• Log P: -0.4217544
• Molar Refractivity: 47.9038 cm^3
• Polarizability: 14.020397 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 95%