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

• ChemBase ID: 65748
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: C1CN(CCO1)c1nc(cc(n1)O)N
• Canonical SMILES: Nc1cc(O)nc(n1)N1CCOCC1
• InChI: InChI=1S/C8H12N4O2/c9-6-5-7(13)11-8(10-6)12-1-3-14-4-2-12/h5H,1-4H2,(H3,9,10,11,13)
• InChIKey: JJFFKGGLLRRJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(morpholin-4-yl)pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-(morpholin-4-yl)pyrimidin-4-ol
• Synonyms: 6-Amino-2-morpholinopyrimidin-4(3H)-one

Database IDs

• CAS Number: 104637-63-0
• MDL Number: MFCD11108148
• PubChem SID: 162031487
• PubChem CID: 13552353

CALCULATED PROPERTIES

• Acid pKa: 13.253345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6727433
• LogD (pH = 7.4): 0.6744661
• Log P: 0.67448866
• Molar Refractivity: 53.4797 cm^3
• Polarizability: 18.83516 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%