2,4-dichloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine

• ChemBase ID: 53312
• Molecular Formular: C12H7Cl2N3
• Molecular Mass: 264.11008
• Monoisotopic Mass: 263.0017026
• SMILES: c1(nc(c2c(n1)cc([nH]2)c1ccccc1)Cl)Cl
• Canonical SMILES: Clc1nc2cc([nH]c2c(n1)Cl)c1ccccc1
• InChI: InChI=1S/C12H7Cl2N3/c13-11-10-9(16-12(14)17-11)6-8(15-10)7-4-2-1-3-5-7/h1-6,15H
• InChIKey: RSYBVSVLBSDACE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
• IUPAC Traditional name: 2,4-dichloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
• Synonyms: 2,4-Dichloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine

Database IDs

• CAS Number: 237435-80-2
• MDL Number: MFCD17011879
• PubChem SID: 162058075
• PubChem CID: 10563544

CALCULATED PROPERTIES

• Acid pKa: 11.086458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8343453
• LogD (pH = 7.4): 3.834268
• Log P: 3.8343465
• Molar Refractivity: 69.8152 cm^3
• Polarizability: 28.637806 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%