1-(3-chloropyridin-2-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 267468
• Molecular Formular: C10H7ClN2O2
• Molecular Mass: 222.62778
• Monoisotopic Mass: 222.01960515
• SMILES: n1(c(C(=O)O)ccc1)c1ncccc1Cl
• Canonical SMILES: Clc1cccnc1n1cccc1C(=O)O
• InChI: InChI=1S/C10H7ClN2O2/c11-7-3-1-5-12-9(7)13-6-2-4-8(13)10(14)15/h1-6H,(H,14,15)
• InChIKey: YCBHRBIFQKGBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547576
• PubChem SID: 164323378
• PubChem CID: 47003032

CALCULATED PROPERTIES

• Acid pKa: 3.6188602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19124976
• LogD (pH = 7.4): -1.7057035
• Log P: 1.5441521
• Molar Refractivity: 65.9055 cm^3
• Polarizability: 21.029694 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.643

Product Information

• Purity: 95%