bis(2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid) hydrate

• ChemBase ID: 136356
• Molecular Formular: C18H18Cl2N2O5
• Molecular Mass: 413.25192
• Monoisotopic Mass: 412.05927705
• SMILES: c1c2c(nc(c1C(=O)O)Cl)CCC2.c1c2c(nc(c1C(=O)O)Cl)CCC2.O
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1Cl.OC(=O)c1cc2CCCc2nc1Cl.O
• InChI: InChI=1S/2C9H8ClNO2.H2O/c2*10-8-6(9(12)13)4-5-2-1-3-7(5)11-8;/h2*4H,1-3H2,(H,12,13);1H2
• InChIKey: NHOOFBOYMKJBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid) hydrate
• IUPAC Traditional name: bis(2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid) hydrate
• Synonyms: 2-Chloro-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid hemihydrate

Database IDs

• MDL Number: MFCD18071243
• PubChem SID: 162230626
• PubChem CID: 53398915

CALCULATED PROPERTIES

• Acid pKa: 3.6465027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26630363
• LogD (pH = 7.4): -1.208099
• Log P: 2.1189797
• Molar Refractivity: 49.4808 cm^3
• Polarizability: 18.427973 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C18H18Cl2N2O5

DETAILS

Sigma Aldrich - CBR00958

Other Notes
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