(4-bromo-1-methyl-1H-pyrazol-3-yl)methanamine

• ChemBase ID: 75997
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: n1c(c(cn1C)Br)CN
• Canonical SMILES: NCc1nn(cc1Br)C
• InChI: InChI=1S/C5H8BrN3/c1-9-3-4(6)5(2-7)8-9/h3H,2,7H2,1H3
• InChIKey: MQRWZRWVHPJPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-methyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (4-bromo-1-methylpyrazol-3-yl)methanamine
• Synonyms: (4-bromo-1-methyl-1H-pyrazol-3-yl)methylamine; (4-Bromo-1-methyl-1H-pyrazol-3-yl)methylamine; 3-(Aminomethyl)-4-bromo-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 926921-71-3
• MDL Number: MFCD04969711
• PubChem SID: 162040915
• PubChem CID: 19620698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1493714
• LogD (pH = 7.4): -0.47332913
• Log P: 0.37709883
• Molar Refractivity: 50.5354 cm^3
• Polarizability: 15.177368 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%