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

• ChemBase ID: 82057
• Molecular Formular: C10H7Cl2N3
• Molecular Mass: 240.08868
• Monoisotopic Mass: 239.0017026
• SMILES: n1c(nc(c(c1Cl)N)Cl)c1ccccc1
• Canonical SMILES: Clc1nc(nc(c1N)Cl)c1ccccc1
• InChI: InChI=1S/C10H7Cl2N3/c11-8-7(13)9(12)15-10(14-8)6-4-2-1-3-5-6/h1-5H,13H2
• InChIKey: WYMSKTBVPZTMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-phenylpyrimidin-5-amine
• IUPAC Traditional name: 4,6-dichloro-2-phenylpyrimidin-5-amine
• Synonyms: 4,6-dichloro-2-phenylpyrimidin-5-amine

Database IDs

• CAS Number: 20959-02-8
• MDL Number: MFCD00520251
• PubChem SID: 162069176
• PubChem CID: 736673

CALCULATED PROPERTIES

• Acid pKa: 19.597897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.332525
• LogD (pH = 7.4): 3.3325253
• Log P: 3.3325253
• Molar Refractivity: 74.566 cm^3
• Polarizability: 23.847292 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.262

Safety Information

• Storage Warning: Toxic/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%