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

• ChemBase ID: 156763
• Molecular Formular: C17H13N2O7P
• Molecular Mass: 388.268081
• Monoisotopic Mass: 388.0460374
• SMILES: c1ccc2cc(c(cc2c1)C(=O)Nc1cccc(c1)[N+](=O)[O-])OP(=O)(O)O
• Canonical SMILES: O=C(c1cc2ccccc2cc1OP(=O)(O)O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H13N2O7P/c20-17(18-13-6-3-7-14(10-13)19(21)22)15-8-11-4-1-2-5-12(11)9-16(15)26-27(23,24)25/h1-10H,(H,18,20)(H2,23,24,25)
• InChIKey: JELNBKZALJBEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10019-03-1
• EC Number: 233-014-2
• MDL Number: MFCD00042966
• Beilstein Number: 2788182
• PubChem SID: 162250900
• PubChem CID: 82295

CALCULATED PROPERTIES

• Acid pKa: 1.7435989
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.65263075
• LogD (pH = 7.4): -0.104595415
• Log P: 3.037161
• Molar Refractivity: 98.2202 cm^3
• Polarizability: 37.22242 Å^3
• Polar Surface Area: 141.68 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
• Storage Temperature: 2-8°C

Product Information

• Grade: for histology
• Empirical Formula (Hill Notation): C17H13N2O7P