4,6-dichloro-N-phenylpyrimidin-2-amine

• ChemBase ID: 79278
• Molecular Formular: C10H7Cl2N3
• Molecular Mass: 240.08868
• Monoisotopic Mass: 239.0017026
• SMILES: n1c(nc(cc1Cl)Cl)Nc1ccccc1
• Canonical SMILES: Clc1cc(Cl)nc(n1)Nc1ccccc1
• InChI: InChI=1S/C10H7Cl2N3/c11-8-6-9(12)15-10(14-8)13-7-4-2-1-3-5-7/h1-6H,(H,13,14,15)
• InChIKey: QMVNQNGMZAIUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 4,6-dichloro-N-phenylpyrimidin-2-amine
• Synonyms: 4,6-dichloro-N-phenylpyrimidin-2-amine

Database IDs

• CAS Number: 28230-48-0
• MDL Number: MFCD02089545
• PubChem SID: 162044041
• PubChem CID: 617132

CALCULATED PROPERTIES

• Acid pKa: 12.7401905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8168907
• LogD (pH = 7.4): 3.816889
• Log P: 3.816891
• Molar Refractivity: 62.8867 cm^3
• Polarizability: 23.181234 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%