4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 261738
• Molecular Formular: C9H6ClNO2S
• Molecular Mass: 227.66744
• Monoisotopic Mass: 226.98077712
• SMILES: c1(c(c2sc(cc2)Cl)c[nH]c1)C(=O)O
• Canonical SMILES: Clc1ccc(s1)c1c[nH]cc1C(=O)O
• InChI: InChI=1S/C9H6ClNO2S/c10-8-2-1-7(14-8)5-3-11-4-6(5)9(12)13/h1-4,11H,(H,12,13)
• InChIKey: DSHDVBHHAGCNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylic acid
• Synonyms: 4-(5-chlorothiophen-2-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11641427
• PubChem SID: 164317648
• PubChem CID: 43316754

CALCULATED PROPERTIES

• Molar Refractivity: 54.0638 cm^3
• Polarizability: 21.937323 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.509953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.923023
• LogD (pH = 7.4): -0.46726224
• Log P: 2.9051268

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%