ethyl 4-chloro-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 91922
• Molecular Formular: C16H14ClN3O2
• Molecular Mass: 315.75426
• Monoisotopic Mass: 315.07745438
• SMILES: n1(c2ccccc2)c2c(c(ncn2)Cl)c(c1C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1c(C)c2c(n1c1ccccc1)ncnc2Cl
• InChI: InChI=1S/C16H14ClN3O2/c1-3-22-16(21)13-10(2)12-14(17)18-9-19-15(12)20(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
• InChIKey: CSIMHLZSLGNDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-methyl-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Ethyl 4-chloro-3-methyl-1-phenyl-1H-pyrrolo[2,3-d]pyrimidine-2-carboxylate, tech; ethyl 4-chloro-5-methyl-7-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 245728-43-2
• MDL Number: MFCD00096734
• PubChem SID: 162078620
• PubChem CID: 2736383

CALCULATED PROPERTIES

• Polarizability: 33.337143 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5583193
• LogD (pH = 7.4): 3.563237
• Log P: 3.5633
• Molar Refractivity: 96.3137 cm^3

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH