2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase ID: 143870
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: COc1c(cc2c(n1)CCC2)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C10H11NO3/c1-14-9-7(10(12)13)5-6-3-2-4-8(6)11-9/h5H,2-4H2,1H3,(H,12,13)
• InChIKey: KYIDUKKOMMQHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• Synonyms: 2-Methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid; 2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 959237-67-3
• MDL Number: MFCD09864315
• PubChem SID: 162238087
• PubChem CID: 28063899

CALCULATED PROPERTIES

• Acid pKa: 4.4847665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66034794
• LogD (pH = 7.4): -1.103572
• Log P: 1.731544
• Molar Refractivity: 50.3914 cm^3
• Polarizability: 18.972942 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H11NO3

DETAILS

Sigma Aldrich - CBR00592

Other Notes
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Legal Information
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