2-chloro-6-(morpholin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 241983
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(nc(cc(C(=O)O)c1)Cl)N1CCOCC1
• Canonical SMILES: Clc1nc(cc(c1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C10H11ClN2O3/c11-8-5-7(10(14)15)6-9(12-8)13-1-3-16-4-2-13/h5-6H,1-4H2,(H,14,15)
• InChIKey: SXCMQRJYKRVMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(morpholin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(morpholin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(morpholin-4-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11214857
• PubChem SID: 164297893
• PubChem CID: 21430341

CALCULATED PROPERTIES

• Acid pKa: 4.321657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5170011
• LogD (pH = 7.4): -1.2257985
• Log P: 1.721379
• Molar Refractivity: 60.84 cm^3
• Polarizability: 22.29858 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%