4-chloro-6-phenylpyrimidin-2-amine

• ChemBase ID: 114696
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: n1c(nc(cc1Cl)c1ccccc1)N
• Canonical SMILES: Clc1nc(N)nc(c1)c1ccccc1
• InChI: InChI=1S/C10H8ClN3/c11-9-6-8(13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
• InChIKey: FIPBRZXDWSODDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-phenylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-phenylpyrimidin-2-amine
• Synonyms: 4-chloro-6-phenylpyrimidin-2-amine; 2-Amino-4-chloro-6-phenylpyrimidine

Database IDs

• CAS Number: 36314-97-3
• MDL Number: MFCD00030784
• PubChem SID: 162099971
• PubChem CID: 240802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7556095
• LogD (pH = 7.4): 2.756877
• Log P: 2.7568932
• Molar Refractivity: 57.999 cm^3
• Polarizability: 22.562319 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.101807

PROPERTIES

Physical Property

• Partition Coefficient: 2.18

Product Information

• Purity: 95+%; 98%