methyl 1-(3-chloropyridin-2-yl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate

• ChemBase ID: 267200
• Molecular Formular: C12H11ClN2O3
• Molecular Mass: 266.68034
• Monoisotopic Mass: 266.0458199
• SMILES: n1(c(ccc1CO)C(=O)OC)c1ncccc1Cl
• Canonical SMILES: COC(=O)c1ccc(n1c1ncccc1Cl)CO
• InChI: InChI=1S/C12H11ClN2O3/c1-18-12(17)10-5-4-8(7-16)15(10)11-9(13)3-2-6-14-11/h2-6,16H,7H2,1H3
• InChIKey: FCUDPJDYTCVSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-chloropyridin-2-yl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 1-(3-chloropyridin-2-yl)-5-(hydroxymethyl)pyrrole-2-carboxylate
• Synonyms: methyl 1-(3-chloropyridin-2-yl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD16547540
• PubChem SID: 164323110
• PubChem CID: 47002956

CALCULATED PROPERTIES

• Acid pKa: 14.515174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3070966
• LogD (pH = 7.4): 1.3071986
• Log P: 1.3072
• Molar Refractivity: 77.368 cm^3
• Polarizability: 25.589415 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.78

Product Information

• Purity: 95%