5-chloro-2-methoxy-4-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 267238
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(cc(n2cccc2)c(c1)Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(c(cc1C(=O)O)Cl)n1cccc1
• InChI: InChI=1S/C12H10ClNO3/c1-17-11-7-10(14-4-2-3-5-14)9(13)6-8(11)12(15)16/h2-7H,1H3,(H,15,16)
• InChIKey: ZTBFLHOEJYAUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 5-chloro-2-methoxy-4-(pyrrol-1-yl)benzoic acid
• Synonyms: 5-chloro-2-methoxy-4-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD12740451
• PubChem SID: 164323148
• PubChem CID: 43405454

CALCULATED PROPERTIES

• Acid pKa: 4.1827865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0072293
• LogD (pH = 7.4): -0.7461665
• Log P: 2.343
• Molar Refractivity: 74.3346 cm^3
• Polarizability: 25.055101 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.539

Product Information

• Purity: 95%