N-(4-amino-2-chloro-5-methylphenyl)benzamide

• ChemBase ID: 133709
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: Cc1cc(c(cc1N)Cl)NC(=O)c1ccccc1
• Canonical SMILES: Clc1cc(N)c(cc1NC(=O)c1ccccc1)C
• InChI: InChI=1S/C14H13ClN2O/c1-9-7-13(11(15)8-12(9)16)17-14(18)10-5-3-2-4-6-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: OIDXADKOPPNJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chloro-5-methylphenyl)benzamide
• IUPAC Traditional name: N-(4-amino-2-chloro-5-methylphenyl)benzamide
• Synonyms: 4′-Amino-2′-chloro-5′-methylbenzanilide; Fast Red Violet LB base; Fast Red Violet LB Base solution

Database IDs

• CAS Number: 121-22-2
• EC Number: 204-456-3
• MDL Number: MFCD00007780
• PubChem SID: 24889454; 162227986; 24856562
• PubChem CID: 67133

CALCULATED PROPERTIES

• Acid pKa: 11.6716
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3519564
• LogD (pH = 7.4): 3.353627
• Log P: 3.3536708
• Molar Refractivity: 76.1379 cm^3
• Polarizability: 27.712996 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 °C (dec.)(lit.)
• Absorption Wavelength: λmax 294 nm

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1789
• German water hazard class: 2; 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 35; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1789 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Clinical: for in vitro diagnostic use
• Quality Level: IVD
• Linear Formula: C6H5CONHC6H2(NH2)(Cl)CH3

DETAILS

Sigma Aldrich - 912

Components
Fast Red violet LB base, 15 mg/mL in 0.4 mol/L hydrochloric acid with stabilizer
Application
Used as a kit component in Procedure 91 for the demonstration of specific esterase activity in peripheral blood smears or paraffin sections.

Sigma Aldrich - 274054

Packaging
1 g in glass bottle