methyl 1-(2-chlorophenyl)-4-(hydroxymethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 265742
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: n1(c(cc(c1)CO)C(=O)OC)c1c(Cl)cccc1
• Canonical SMILES: COC(=O)c1cc(cn1c1ccccc1Cl)CO
• InChI: InChI=1S/C13H12ClNO3/c1-18-13(17)12-6-9(8-16)7-15(12)11-5-3-2-4-10(11)14/h2-7,16H,8H2,1H3
• InChIKey: LRHNWTBIPGYBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-chlorophenyl)-4-(hydroxymethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-chlorophenyl)-4-(hydroxymethyl)pyrrole-2-carboxylate
• Synonyms: methyl 1-(2-chlorophenyl)-4-(hydroxymethyl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD16622024
• PubChem SID: 164321652
• PubChem CID: 47002501

CALCULATED PROPERTIES

• Acid pKa: 14.754109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1563
• LogD (pH = 7.4): 2.1563
• Log P: 2.1563
• Molar Refractivity: 79.3339 cm^3
• Polarizability: 27.077175 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%