2-(morpholin-4-yl)pyrimidin-4-ol

• ChemBase ID: 66824
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(nc(ccn1)O)N1CCOCC1
• Canonical SMILES: Oc1ccnc(n1)N1CCOCC1
• InChI: InChI=1S/C8H11N3O2/c12-7-1-2-9-8(10-7)11-3-5-13-6-4-11/h1-2H,3-6H2,(H,9,10,12)
• InChIKey: KWNBVCKOPJXOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-(morpholin-4-yl)pyrimidin-4-ol
• Synonyms: 2-Morpholin-4-yl-pyrimidin-4-ol

Database IDs

• CAS Number: 19810-79-8
• MDL Number: MFCD00234443
• PubChem SID: 162032560
• PubChem CID: 1404213

CALCULATED PROPERTIES

• Acid pKa: 12.231677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9088669
• LogD (pH = 7.4): 0.9089496
• Log P: 0.90895706
• Molar Refractivity: 48.4658 cm^3
• Polarizability: 17.674015 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%