2-(morpholin-4-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 17343
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c1(N2CCOCC2)ncc(cn1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C9H11N3O3/c13-8(14)7-5-10-9(11-6-7)12-1-3-15-4-2-12/h5-6H,1-4H2,(H,13,14)
• InChIKey: WMPUFHIOPXMZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-morpholinopyrimidine-5-carboxylic acid; 2-Morpholin-4-yl-pyrimidine-5-carboxylic acid; 2-(4-morpholinyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 253315-05-8
• MDL Number: MFCD06589849
• PubChem SID: 160980650
• PubChem CID: 3160979

CALCULATED PROPERTIES

• Acid pKa: 3.9096062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3260108
• LogD (pH = 7.4): -2.9357057
• Log P: 0.2756478
• Molar Refractivity: 53.4276 cm^3
• Polarizability: 19.460894 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%