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

• ChemBase ID: 67869
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(nc2c(c(n1)Cl)cc[nH]2)C
• Canonical SMILES: Cc1nc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H6ClN3/c1-4-10-6(8)5-2-3-9-7(5)11-4/h2-3H,1H3,(H,9,10,11)
• InChIKey: HCFJHJBEGJJOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71149-52-5
• MDL Number: MFCD09746275
• PubChem SID: 162033604
• PubChem CID: 10920898

CALCULATED PROPERTIES

• Acid pKa: 13.283536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8853012
• LogD (pH = 7.4): 1.8854079
• Log P: 1.8854098
• Molar Refractivity: 44.2519 cm^3
• Polarizability: 16.801085 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.651

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%