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

• ChemBase ID: 164378
• Molecular Formular: C7H6ClN3O
• Molecular Mass: 183.59504
• Monoisotopic Mass: 183.01993951
• SMILES: n1c(nc2c(c1Cl)cc[nH]2)OC
• Canonical SMILES: COc1nc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C7H6ClN3O/c1-12-7-10-5(8)4-2-3-9-6(4)11-7/h2-3H,1H3,(H,9,10,11)
• InChIKey: SWQQJGKVGZQZDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-2-methoxy-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-2-methoxy-1H-pyrrolo[2,3-d]pyrimidine; 6-Chloro-2-methoxy-7-deazapurine

Database IDs

• CAS Number: 90057-08-2
• PubChem SID: 162258513
• PubChem CID: 6140229

CALCULATED PROPERTIES

• Acid pKa: 12.902942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.861253
• LogD (pH = 7.4): 1.8612943
• Log P: 1.861296
• Molar Refractivity: 46.0367 cm^3
• Polarizability: 17.598099 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 180-185°C

Safety Information

• Storage Condition: -20°C Freezer