2-[(4-chlorophenyl)amino]-4,9-dioxo-4H,9H-naphtho[2,3-b]thiophene-3-carboxylic acid

• ChemBase ID: 63969
• Molecular Formular: C19H10ClNO4S
• Molecular Mass: 383.805
• Monoisotopic Mass: 383.00190649
• SMILES: c12C(=O)c3ccccc3C(=O)c1sc(Nc1ccc(Cl)cc1)c2C(=O)O
• Canonical SMILES: Clc1ccc(cc1)Nc1sc2c(c1C(=O)O)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C19H10ClNO4S/c20-9-5-7-10(8-6-9)21-18-14(19(24)25)13-15(22)11-3-1-2-4-12(11)16(23)17(13)26-18/h1-8,21H,(H,24,25)
• InChIKey: ZIBFSOHYYUKGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)amino]-4,9-dioxo-4H,9H-naphtho[2,3-b]thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)amino]-4,9-dioxonaphtho[2,3-b]thiophene-3-carboxylic acid
• Synonyms: 2-(4-Chlorophenylamino)-4,9-dioxo-4,9-dihydro-naphtho[2,3-b]thiophene-3-carboxylic acid

Database IDs

• CAS Number: 1258637-95-4
• MDL Number: MFCD18433801
• PubChem SID: 162029708
• PubChem CID: 66521668

CALCULATED PROPERTIES

• Acid pKa: 3.5774424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0820255
• LogD (pH = 7.4): 2.6483579
• Log P: 5.999137
• Molar Refractivity: 97.748 cm^3
• Polarizability: 36.98137 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%