2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid

• ChemBase ID: 148842
• Molecular Formular: C14H13ClN2O4S
• Molecular Mass: 340.78202
• Monoisotopic Mass: 340.02845559
• SMILES: c1ccc(cc1)CNc1cc(c(cc1C(=O)O)S(=O)(=O)N)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1NCc1ccccc1)Cl)S(=O)(=O)N
• InChI: InChI=1S/C14H13ClN2O4S/c15-11-7-12(17-8-9-4-2-1-3-5-9)10(14(18)19)6-13(11)22(16,20)21/h1-7,17H,8H2,(H,18,19)(H2,16,20,21)
• InChIKey: QQLNFWFHBAFHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-(benzylamino)-4-chloro-5-sulfamoylbenzoic acid
• Synonyms: 2-Benzylamino-4-chloro-5-sulfamoylbenzoic acid; N-Benzyl-4-chloro-5-sulfamoylanthranilic acid; 2-苄基氨基-4-氯-5-氨磺酰苯甲酸; N-苯甲基-4-氯-5-氨磺酰邻氨基苯甲酸

Database IDs

• CAS Number: 2114-68-3
• MDL Number: MFCD01321358
• PubChem SID: 162243015; 24871655
• PubChem CID: 688341

CALCULATED PROPERTIES

• Acid pKa: 4.262486
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4283636
• LogD (pH = 7.4): -0.30310535
• Log P: 2.6881554
• Molar Refractivity: 85.0833 cm^3
• Polarizability: 32.502907 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-248 °C(lit.)

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

Product Information

• Purity: 98%
• Linear Formula: C6H5CH2NHC6H2(Cl)(SO2NH2)CO2H

DETAILS

Sigma Aldrich - 479853

Packaging
1, 5 g in glass bottle