4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 287640
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1nc2c(c(n1)Cl)cc([nH]2)C
• Canonical SMILES: Cc1cc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C7H6ClN3/c1-4-2-5-6(8)9-3-10-7(5)11-4/h2-3H,1H3,(H,9,10,11)
• InChIKey: PGQJBJDESGAJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 35808-68-5
• PubChem SID: 180673171
• PubChem CID: 335407

CALCULATED PROPERTIES

• Acid pKa: 13.571535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5151287
• LogD (pH = 7.4): 1.5394235
• Log P: 1.5397427
• Molar Refractivity: 44.7772 cm^3
• Polarizability: 16.800325 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%