4-(pyrimidin-5-yl)morpholine-2-carboxylic acid; carbonic acid

• ChemBase ID: 38269
• Molecular Formular: C10H13N3O6
• Molecular Mass: 271.22672
• Monoisotopic Mass: 271.08043515
• SMILES: N1(CC(C(=O)O)OCC1)c1cncnc1.O=C(O)O
• Canonical SMILES: OC(=O)C1OCCN(C1)c1cncnc1.OC(=O)O
• InChI: InChI=1S/C9H11N3O3.CH2O3/c13-9(14)8-5-12(1-2-15-8)7-3-10-6-11-4-7;2-1(3)4/h3-4,6,8H,1-2,5H2,(H,13,14);(H2,2,3,4)
• InChIKey: JRHSEOTZPRWTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-5-yl)morpholine-2-carboxylic acid; carbonic acid
• IUPAC Traditional name: 4-(pyrimidin-5-yl)morpholine-2-carboxylic acid; carbonic acid
• Synonyms: 4-Pyrimidin-5-yl-morpholine-2-carboxylic acid carbonate

Database IDs

• MDL Number: MFCD12028537
• PubChem SID: 161001576
• PubChem CID: 46737150

CALCULATED PROPERTIES

• Acid pKa: 3.2456446
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6808953
• LogD (pH = 7.4): -3.8221169
• Log P: -0.66797227
• Molar Refractivity: 52.0553 cm^3
• Polarizability: 19.483202 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