6-chloro-2-phenylpyrimidin-4-amine

• ChemBase ID: 43817
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: c1(nc(cc(n1)Cl)N)c1ccccc1
• Canonical SMILES: Nc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C10H8ClN3/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
• InChIKey: WPEJJLBDMKBGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-phenylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-2-phenylpyrimidin-4-amine
• Synonyms: 6-Chloro-2-phenyl-4-pyrimidinamine

Database IDs

• CAS Number: 90799-81-8
• MDL Number: MFCD12498708
• PubChem SID: 162048580
• PubChem CID: 317747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0971732
• LogD (pH = 7.4): 3.10126
• Log P: 3.1013124
• Molar Refractivity: 69.0134 cm^3
• Polarizability: 21.88044 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%