2-[(3,5-dichlorophenyl)amino]benzoic acid

• ChemBase ID: 154316
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: c1ccc(c(c1)C(=O)O)Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H9Cl2NO2/c14-8-5-9(15)7-10(6-8)16-12-4-2-1-3-11(12)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: FNGSQOJHNAYHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dichlorophenyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(3,5-dichlorophenyl)amino]benzoic acid
• Synonyms: 2-[(3,5-Dichlorophenyl)amino]benzoic acid; Dichlorophenyl-ABA

Database IDs

• CAS Number: 18201-65-5
• MDL Number: MFCD07370135
• PubChem SID: 24724469; 162248455
• PubChem CID: 644279

CALCULATED PROPERTIES

• Acid pKa: 3.8684177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9426937
• LogD (pH = 7.4): 2.3492227
• Log P: 5.578844
• Molar Refractivity: 71.41 cm^3
• Polarizability: 27.170729 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~18 mg/mL at ~60 °C
• Apperance: white solid

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

Pharmacology Properties

• Gene Information: human ... TTR(7276)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H9Cl2NO2

DETAILS

Sigma Aldrich - D8942

Biochem/physiol Actions
Inhibitor of transthyretin amyloid fibril formation in vitro.