5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)-2-chlorobenzoic acid

• ChemBase ID: 154950
• Molecular Formular: C23H15ClN2O6
• Molecular Mass: 450.828
• Monoisotopic Mass: 450.06186389
• SMILES: CC1=NN(C(=O)/C/1=C\c1ccc(o1)c1ccc(c(c1)C(=O)O)Cl)c1cccc(c1)C(=O)O
• Canonical SMILES: CC1=NN(C(=O)/C/1=C\c1ccc(o1)c1ccc(c(c1)C(=O)O)Cl)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)
• InChIKey: XZRBYOCWWJMJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)-2-chlorobenzoic acid
• IUPAC Traditional name: 5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl}furan-2-yl)-2-chlorobenzoic acid
• Synonyms: 5-(5-{[1-(3-carboxyphenyl)-3-methyl-5-oxo-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}-2-furyl)-2-chlorobenzoic acid; X80

Database IDs

• CAS Number: 292065-64-6
• MDL Number: MFCD02086439
• PubChem SID: 162249088
• PubChem CID: 5346781

CALCULATED PROPERTIES

• Acid pKa: 2.8909361
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.026330695
• LogD (pH = 7.4): -2.5833986
• Log P: 4.127831
• Molar Refractivity: 116.3607 cm^3
• Polarizability: 44.5575 Å^3
• Polar Surface Area: 120.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >40 mg/mL
• Apperance: orange powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H15ClN2O6

DETAILS

Sigma Aldrich - X3629

Biochem/physiol Actions
X80 is an inhibitor of xeroderma pigmentosum group A protein (XPA protein) required for the removal of all types of DNA lesions repaired by nucleotide excision repair Including both transcription coupled and global genomic nucleotide excision repair.