4,6-dichloro-5-methylpyrimidin-2-amine

• ChemBase ID: 66848
• Molecular Formular: C5H5Cl2N3
• Molecular Mass: 178.0193
• Monoisotopic Mass: 176.98605254
• SMILES: c1(nc(c(c(n1)Cl)C)Cl)N
• Canonical SMILES: Nc1nc(Cl)c(c(n1)Cl)C
• InChI: InChI=1S/C5H5Cl2N3/c1-2-3(6)9-5(8)10-4(2)7/h1H3,(H2,8,9,10)
• InChIKey: ISVBZKXYQWWVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-methylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-5-methylpyrimidin-2-amine
• Synonyms: 2-Amino-4,6-dichloro-5-methylpyrimidine; 4,6-Dichloro-5-MethylpyriMidin-2-aMine

Database IDs

• CAS Number: 7153-13-1
• MDL Number: MFCD00023253
• PubChem SID: 162032584
• PubChem CID: 246751

CALCULATED PROPERTIES

• Acid pKa: 16.639215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0614552
• LogD (pH = 7.4): 2.0614605
• Log P: 2.0614607
• Molar Refractivity: 44.1421 cm^3
• Polarizability: 15.45516 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
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%