5-bromo-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 66691
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: c1(nc(c(c(n1)C)Br)C)N
• Canonical SMILES: Nc1nc(C)c(c(n1)C)Br
• InChI: InChI=1S/C6H8BrN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)
• InChIKey: ACJZZTRAZBNBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-4,6-dimethylpyrimidin-2-amine
• Synonyms: 5-Bromo-4,6-dimethylpyrimidin-2-amine; 2-Amino-5-bromo-4,6-dimethylpyrimidine; 2-Amino-5-bromo-4,6-dimethylpyrimidine

Database IDs

• CAS Number: 4214-57-7
• MDL Number: MFCD00160498
• PubChem SID: 162032428
• PubChem CID: 2737735

CALCULATED PROPERTIES

• Acid pKa: 16.872355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8731948
• LogD (pH = 7.4): 0.9303083
• Log P: 0.9310885
• Molar Refractivity: 44.1745 cm^3
• Polarizability: 16.140554 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 98%