ethyl 5-chloro-1H-pyrrole-2-carboxylate

• ChemBase ID: 238063
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1([nH]c(cc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc([nH]1)Cl
• InChI: InChI=1S/C7H8ClNO2/c1-2-11-7(10)5-3-4-6(8)9-5/h3-4,9H,2H2,1H3
• InChIKey: YXCNXXHKGXYQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 5-chloro-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD22391962
• PubChem SID: 164293973
• PubChem CID: 69139939

CALCULATED PROPERTIES

• Acid pKa: 9.616265
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6524421
• LogD (pH = 7.4): 1.650163
• Log P: 1.6524713
• Molar Refractivity: 42.2741 cm^3
• Polarizability: 16.264582 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%