({3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

• ChemBase ID: 102636
• Molecular Formular: C18H15ClNO5P
• Molecular Mass: 391.742161
• Monoisotopic Mass: 391.0376369
• SMILES: Cc1cc(Cl)ccc1NC(=O)c1cc2c(cccc2)cc1OP(=O)(O)O
• Canonical SMILES: Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O
• InChI: InChI=1S/C18H15ClNO5P/c1-11-8-14(19)6-7-16(11)20-18(21)15-9-12-4-2-3-5-13(12)10-17(15)25-26(22,23)24/h2-10H,1H3,(H,20,21)(H2,22,23,24)
• InChIKey: SHTFMUPUBYXPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid
• IUPAC Traditional name: {3-[(4-chloro-2-methylphenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid
• Synonyms: 3-[2-Methyl-4-chlorophenylcarbamyl]-2-naphthylphosphate; NAPHTHOL AS-TR PHOSPHATE FREE ACID; Naphthol AS-TR phosphate; NAPHTHOL AS-TR PHOSPHATE

Database IDs

• CAS Number: 2616-72-0
• EC Number: 220-046-7
• MDL Number: MFCD00042716
• Beilstein Number: 6666070
• PubChem SID: 24897762; 162089828; 24886092
• PubChem CID: 75794

CALCULATED PROPERTIES

• Acid pKa: 1.7435989
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8302045
• LogD (pH = 7.4): 1.0790049
• Log P: 4.214643
• Molar Refractivity: 100.7415 cm^3
• Polarizability: 38.932945 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°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

• Purity: ≥98.0% (HPLC)
• Grade: for histology
• Empirical Formula (Hill Notation): C18H15ClNO5P

DETAILS

MP Biomedicals - 02102414

Naphthol-Free
Free Acid
Crystalline
Off-white crystals

MP Biomedicals - 05225335

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 70478

Application
Substrate for the histochemical demonstration of acid and alkaline phosphatase.

Sigma Aldrich - N6000

Application
Substrate for the histochemical demonstration of acid and alkaline phosphatase.