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

• ChemBase ID: 238061
• Molecular Formular: C6H6ClNO2
• Molecular Mass: 159.57034
• Monoisotopic Mass: 159.00870612
• SMILES: c1([nH]c(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc([nH]1)Cl
• InChI: InChI=1S/C6H6ClNO2/c1-10-6(9)4-2-3-5(7)8-4/h2-3,8H,1H3
• InChIKey: YXDKRRSLSSBHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12924288
• PubChem SID: 164293971
• PubChem CID: 581567

CALCULATED PROPERTIES

• Acid pKa: 9.622098
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2956346
• LogD (pH = 7.4): 1.2933859
• Log P: 1.2956634
• Molar Refractivity: 37.5255 cm^3
• Polarizability: 14.44449 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%