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

• ChemBase ID: 54915
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1nc2c(c(n1)Cl)[nH]cc2C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c[nH]c2c1ncnc2Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)5-3-11-7-6(5)12-4-13-8(7)10/h3-4,11H,2H2,1H3
• InChIKey: RJYXGAURZSGDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 853058-42-1
• MDL Number: MFCD10566079
• PubChem SID: 162059678
• PubChem CID: 52987614

CALCULATED PROPERTIES

• Acid pKa: 8.495369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7175727
• LogD (pH = 7.4): 1.686601
• Log P: 1.7188545
• Molar Refractivity: 56.0768 cm^3
• Polarizability: 22.019936 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: >96%