2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 51639
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(nc(cc1)N1CCCC1)OC)C(=O)O
• Canonical SMILES: COc1nc(ccc1C(=O)O)N1CCCC1
• InChI: InChI=1S/C11H14N2O3/c1-16-10-8(11(14)15)4-5-9(12-10)13-6-2-3-7-13/h4-5H,2-3,6-7H2,1H3,(H,14,15)
• InChIKey: XWNCVUABFXDCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxy-6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-Methoxy-6-(pyrrolidin-1-yl)nicotinic acid; 2-Methoxy-6-(pyrrolidin-1-yl)nicotinic acid

Database IDs

• CAS Number: 1228665-72-2
• MDL Number: MFCD15530310
• PubChem SID: 162056402
• PubChem CID: 46318173

CALCULATED PROPERTIES

• Acid pKa: 4.5717106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.941415
• LogD (pH = 7.4): -0.8259999
• Log P: 1.7973408
• Molar Refractivity: 60.2171 cm^3
• Polarizability: 22.109045 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14N2O3

DETAILS

Sigma Aldrich - ADE000828

Other Notes
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