ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 68245
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c12c(ccc(n1)Cl)[nH]c(c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(n2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-2-15-10(14)8-5-7-6(12-8)3-4-9(11)13-7/h3-5,12H,2H2,1H3
• InChIKey: LMNLVPXIXMUABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Ethyl 5-chloro-1H-pyrrolo-[3,2-b]pyridine-2-carboxylate; Ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

Database IDs

• CAS Number: 800401-62-1
• MDL Number: MFCD11109466
• PubChem SID: 162033977
• PubChem CID: 45480460

CALCULATED PROPERTIES

• Acid pKa: 9.213056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.344609
• LogD (pH = 7.4): 2.3388827
• Log P: 2.3446937
• Molar Refractivity: 57.1331 cm^3
• Polarizability: 22.849537 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%