4-bromo-N-methylpyrimidin-2-amine

• ChemBase ID: 68377
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(nc(ccn1)Br)NC
• Canonical SMILES: CNc1nc(Br)ccn1
• InChI: InChI=1S/C5H6BrN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)
• InChIKey: ZODAKPDTWGOEAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-bromo-N-methylpyrimidin-2-amine
• Synonyms: 4-Bromo-N-methylpyrimidin-2-amine

Database IDs

• CAS Number: 1209458-16-1
• MDL Number: MFCD13193672
• PubChem SID: 162034108
• PubChem CID: 56763827

CALCULATED PROPERTIES

• Acid pKa: 16.163694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1747292
• LogD (pH = 7.4): 1.1755636
• Log P: 1.1755743
• Molar Refractivity: 41.3271 cm^3
• Polarizability: 14.523922 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+%