ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 67752
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1nc2c(c(n1)Cl)c(c[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c1c(Cl)ncn2
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-11-8-6(5)7(10)12-4-13-8/h3-4H,2H2,1H3,(H,11,12,13)
• InChIKey: PCLIRPRTLSCXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloro-7H-pyrrolo-[2,3-d]pyrimidine-5-carboxylate; Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

Database IDs

• CAS Number: 144927-57-1
• MDL Number: MFCD11518913
• PubChem SID: 162033487
• PubChem CID: 10561179

CALCULATED PROPERTIES

• Acid pKa: 9.355061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6437113
• LogD (pH = 7.4): 1.6925421
• Log P: 1.7004663
• Molar Refractivity: 56.4014 cm^3
• Polarizability: 21.37662 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%