5-methoxy-2-(3-nitrophenyl)pyrimidin-4-ol

• ChemBase ID: 43321
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: n1c(ncc(c1O)OC)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: COc1cnc(nc1O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O4/c1-18-9-6-12-10(13-11(9)15)7-3-2-4-8(5-7)14(16)17/h2-6H,1H3,(H,12,13,15)
• InChIKey: KMUFSJBYIDLSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(3-nitrophenyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-methoxy-2-(3-nitrophenyl)pyrimidin-4-ol
• Synonyms: 5-Methoxy-2-(3-nitrophenyl)-4-pyrimidinol

Database IDs

• MDL Number: MFCD12025886
• PubChem SID: 162048084
• PubChem CID: 40148071

CALCULATED PROPERTIES

• Acid pKa: 11.770386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5047896
• LogD (pH = 7.4): 2.5047777
• Log P: 2.5047958
• Molar Refractivity: 74.2157 cm^3
• Polarizability: 23.863651 Å^3
• Polar Surface Area: 101.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 (dec) °C; 280°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%