[2-(morpholin-4-yl)-5-nitrophenyl]methanol

• ChemBase ID: 44717
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])CO)N1CCOCC1
• Canonical SMILES: OCc1cc(ccc1N1CCOCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c14-8-9-7-10(13(15)16)1-2-11(9)12-3-5-17-6-4-12/h1-2,7,14H,3-6,8H2
• InChIKey: MDWRAXFULYTOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-yl)-5-nitrophenyl]methanol
• IUPAC Traditional name: [2-(morpholin-4-yl)-5-nitrophenyl]methanol
• Synonyms: (2-Morpholino-5-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD01312994
• PubChem SID: 162049480
• PubChem CID: 2727950

CALCULATED PROPERTIES

• Acid pKa: 14.584863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0354236
• LogD (pH = 7.4): 1.0354236
• Log P: 1.0354236
• Molar Refractivity: 63.7017 cm^3
• Polarizability: 23.187073 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%