5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid

• ChemBase ID: 4956
• Molecular Formular: C11H6ClNO5
• Molecular Mass: 267.62204
• Monoisotopic Mass: 266.99344998
• SMILES: OC(=O)c1oc(cc1)c1ccc([N+](=O)[O-])cc1Cl
• Canonical SMILES: Clc1cc(ccc1c1ccc(o1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C11H6ClNO5/c12-8-5-6(13(16)17)1-2-7(8)9-3-4-10(18-9)11(14)15/h1-5H,(H,14,15)
• InChIKey: HDIHNBCCQWMVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid
• Synonyms: 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID

Database IDs

• MDL Number: MFCD02214079
• PubChem SID: 160968388; 99443776
• PubChem CID: 763808

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1307716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46028695
• LogD (pH = 7.4): -0.65451694
• Log P: 2.8023307
• Molar Refractivity: 62.8483 cm^3
• Polarizability: 24.352575 Å^3
• Polar Surface Area: 96.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -3.83
• Solubility (Water): 3.96e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 3.414

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07305

Drug information: experimental