5-bromo-N-methylpyrimidin-4-amine

• ChemBase ID: 68378
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1nc(c(cn1)Br)NC
• Canonical SMILES: CNc1ncncc1Br
• InChI: InChI=1S/C5H6BrN3/c1-7-5-4(6)2-8-3-9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: ZRTRFVAUWLQCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-N-methylpyrimidin-4-amine
• Synonyms: 5-Bromo-N-methylpyrimidin-4-amine

Database IDs

• CAS Number: 56181-38-5
• MDL Number: MFCD03861147
• PubChem SID: 162034109
• PubChem CID: 824636

CALCULATED PROPERTIES

• Acid pKa: 19.393955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8356348
• LogD (pH = 7.4): 0.8850531
• Log P: 0.8857237
• Molar Refractivity: 40.8524 cm^3
• Polarizability: 14.481469 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%