({3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

• ChemBase ID: 130804
• Molecular Formular: C18H16NO6P
• Molecular Mass: 373.296501
• Monoisotopic Mass: 373.07152387
• SMILES: COc1ccccc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
• Canonical SMILES: COc1ccccc1NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
• InChI: InChI=1S/C18H16NO6P/c1-24-16-9-5-4-8-15(16)19-18(20)14-10-12-6-2-3-7-13(12)11-17(14)25-26(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)
• InChIKey: OQFPBLDHWBQYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
• IUPAC Traditional name: {3-[(2-methoxyphenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid
• Synonyms: Naphthol AS-OL phosphate

Database IDs

• CAS Number: 84522-15-6
• EC Number: 283-011-5
• MDL Number: MFCD00042709
• PubChem SID: 24897423; 162225082
• PubChem CID: 3019924

CALCULATED PROPERTIES

• Acid pKa: 1.7435932
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5550648
• LogD (pH = 7.4): -0.19626544
• Log P: 2.9395056
• Molar Refractivity: 97.3587 cm^3
• Polarizability: 37.811886 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥30%