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

• ChemBase ID: 102639
• Molecular Formular: C17H14NO5P
• Molecular Mass: 343.270521
• Monoisotopic Mass: 343.06095918
• SMILES: OP(=O)(O)Oc1cc2c(cccc2)cc1C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2cc1OP(=O)(O)O)Nc1ccccc1
• InChI: InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)
• InChIKey: KVIYXIWBXOQZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(phenylcarbamoyl)naphthalen-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: [3-(phenylcarbamoyl)naphthalen-2-yl]oxyphosphonic acid
• Synonyms: 3-Hydroxy-2-naphthanilide phosphate; Naphthol AS phosphate; 2-Hydroxy-3-naphthoic acid anilide phosphate; NAPHTHOL AS-PHOSPHATE

Database IDs

• CAS Number: 13989-98-5
• EC Number: 237-789-8
• MDL Number: MFCD00036182
• Beilstein Number: 2772810
• PubChem SID: 24897742; 162088188; 24886090
• PubChem CID: 84137

CALCULATED PROPERTIES

• Acid pKa: 1.7435992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7127389
• LogD (pH = 7.4): -0.038433865
• Log P: 3.097177
• Molar Refractivity: 90.8955 cm^3
• Polarizability: 35.275566 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200°C

Safety Information

• Storage Condition: 0°C
• 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: -20°C; 2-8°C

Product Information

• Grade: for histology
• Empirical Formula (Hill Notation): C17H14NO5P

DETAILS

MP Biomedicals - 02102417

Naphthol-Free
Crystalline
Substrate for the histochemical location of phosphatases.

Sigma Aldrich - 70471

Other Notes
Substrate for the histochemical location of phosphatases1
Substrates
Histochemical substrate for acid and alkaline phosphatase.

Sigma Aldrich - N5625

Substrates
Histochemical substrate for acid and alkaline phosphatase.