5-bromo-4-chloro-6-methylpyrimidin-2-amine

• ChemBase ID: 68375
• Molecular Formular: C5H5BrClN3
• Molecular Mass: 222.4703
• Monoisotopic Mass: 220.93553686
• SMILES: c1(nc(c(c(n1)C)Br)Cl)N
• Canonical SMILES: Nc1nc(C)c(c(n1)Cl)Br
• InChI: InChI=1S/C5H5BrClN3/c1-2-3(6)4(7)10-5(8)9-2/h1H3,(H2,8,9,10)
• InChIKey: HSYWUFCGTXDANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4-chloro-6-methylpyrimidin-2-amine
• Synonyms: 5-Bromo-4-chloro-6-methylpyrimidin-2-amine

Database IDs

• CAS Number: 6314-12-1
• MDL Number: MFCD00275421
• PubChem SID: 162034106
• PubChem CID: 237008

CALCULATED PROPERTIES

• Acid pKa: 16.23986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6199362
• LogD (pH = 7.4): 1.6238896
• Log P: 1.6239402
• Molar Refractivity: 45.4491 cm^3
• Polarizability: 16.487362 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.673

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%