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

• ChemBase ID: 16902
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1(N2CCOCC2)cc(C(=O)O)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCOCC1
• InChI: InChI=1S/C10H12N2O3/c13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)
• InChIKey: OVOIVNZYILYGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-morpholin-4-ylisonicotinic acid; 2-morpholinoisonicotinic acid; 2-Morpholin-4-yl-isonicotinic acid; 2-(Morpholin-4-yl)pyridine-4-carboxylic acid; 2-(Morpholin-4-yl)isonicotinic acid 97%

Database IDs

• CAS Number: 295349-64-3
• MDL Number: MFCD03411666
• PubChem SID: 160980209
• PubChem CID: 2762479

CALCULATED PROPERTIES

• Acid pKa: 0.8933624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79936993
• LogD (pH = 7.4): -1.2157614
• Log P: -0.790251
• Molar Refractivity: 54.9739 cm^3
• Polarizability: 20.291298 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%; 98%