4-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 52754
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: c1(nc(c2c(n1)cc([nH]2)c1ccccc1)Cl)N
• Canonical SMILES: Nc1nc2cc([nH]c2c(n1)Cl)c1ccccc1
• InChI: InChI=1S/C12H9ClN4/c13-11-10-9(16-12(14)17-11)6-8(15-10)7-4-2-1-3-5-7/h1-6,15H,(H2,14,16,17)
• InChIKey: QTQXQWXWYNHHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: 4-Chloro-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD17011880
• PubChem SID: 162057517
• PubChem CID: 10681774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7749782
• LogD (pH = 7.4): 2.7756455
• Log P: 2.7756562
• Molar Refractivity: 68.963 cm^3
• Polarizability: 27.80363 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.638845

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%