2-(morpholin-4-yl)pyrimidine-4,6-diol

• ChemBase ID: 65743
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1c(nc(nc1O)N1CCOCC1)O
• Canonical SMILES: Oc1nc(nc(c1)O)N1CCOCC1
• InChI: InChI=1S/C8H11N3O3/c12-6-5-7(13)10-8(9-6)11-1-3-14-4-2-11/h5H,1-4H2,(H2,9,10,12,13)
• InChIKey: XCHQPQVLYGBMFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidine-4,6-diol
• Synonyms: 2-Morpholinopyrimidine-4,6-diol

Database IDs

• CAS Number: 24193-00-8
• MDL Number: MFCD06290489
• PubChem SID: 162031482
• PubChem CID: 4729015

CALCULATED PROPERTIES

• Acid pKa: 12.6843815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1998465
• LogD (pH = 7.4): 1.199847
• Log P: 1.1998492
• Molar Refractivity: 50.7602 cm^3
• Polarizability: 18.342897 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%