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

• ChemBase ID: 102645
• Molecular Formular: C18H16NO5P
• Molecular Mass: 357.297101
• Monoisotopic Mass: 357.07660925
• SMILES: Cc1c(NC(=O)c2c(OP(=O)(O)O)cc3ccccc3c2)cccc1
• Canonical SMILES: O=C(c1cc2ccccc2cc1OP(=O)(O)O)Nc1ccccc1C
• InChI: InChI=1S/C18H16NO5P/c1-12-6-2-5-9-16(12)19-18(20)15-10-13-7-3-4-8-14(13)11-17(15)24-25(21,22)23/h2-11H,1H3,(H,19,20)(H2,21,22,23)
• InChIKey: NQMNDWPDYBPJNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
• IUPAC Traditional name: {3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid
• Synonyms: 2 Naphtho-o-toluidine-3-phosphoric acid; NAPHTHOL AS-D PHOSPHATE

Database IDs

• CAS Number: 27580-13-8
• PubChem SID: 162090644
• PubChem CID: 119660

CALCULATED PROPERTIES

• Acid pKa: 1.7435989
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2261603
• LogD (pH = 7.4): 0.47499305
• Log P: 3.6105983
• Molar Refractivity: 95.9367 cm^3
• Polarizability: 37.03768 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02102429

Histochemical substrate