methyl 2-{4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

• ChemBase ID: 288492
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: O=C(OC)Cc1c[nH]c2nccc(Cl)c12
• Canonical SMILES: COC(=O)Cc1c[nH]c2c1c(Cl)ccn2
• InChI: InChI=1S/C10H9ClN2O2/c1-15-8(14)4-6-5-13-10-9(6)7(11)2-3-12-10/h2-3,5H,4H2,1H3,(H,12,13)
• InChIKey: WIFKKUUSWXNSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• IUPAC Traditional name: methyl 2-{4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• Synonyms: Methyl 2-(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)acetate

Database IDs

• CAS Number: 1134327-80-2
• PubChem SID: 180674023
• PubChem CID: 66570685

CALCULATED PROPERTIES

• Acid pKa: 13.157059
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6084105
• LogD (pH = 7.4): 1.6094701
• Log P: 1.6094844
• Molar Refractivity: 55.8217 cm^3
• Polarizability: 22.173489 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%