4-(pyrimidin-2-yl)morpholine-2-carboxylic acid

• ChemBase ID: 62292
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: N1(c2ncccn2)CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1ncccn1
• InChI: InChI=1S/C9H11N3O3/c13-8(14)7-6-12(4-5-15-7)9-10-2-1-3-11-9/h1-3,7H,4-6H2,(H,13,14)
• InChIKey: JCWSNMPZSLAJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-(pyrimidin-2-yl)morpholine-2-carboxylic acid
• Synonyms: 4-Pyrimidin-2-yl-morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16095769
• PubChem SID: 162028031
• PubChem CID: 61736578

CALCULATED PROPERTIES

• Acid pKa: 2.566412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9905926
• LogD (pH = 7.4): -3.140373
• Log P: -0.44213775
• Molar Refractivity: 52.0013 cm^3
• Polarizability: 19.482748 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