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

• ChemBase ID: 63264
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1nc2c(c(n1)Cl)cc([nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-6(9)10-3-11-7(4)12-5/h2-3H,1H3,(H,10,11,12)
• InChIKey: XMIPXNXFZLDDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944709-69-7
• MDL Number: MFCD09702013
• PubChem SID: 162029003
• PubChem CID: 37819166

CALCULATED PROPERTIES

• Acid pKa: 8.452093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2458011
• LogD (pH = 7.4): 1.2266573
• Log P: 1.2636595
• Molar Refractivity: 51.5303 cm^3
• Polarizability: 19.549585 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%