1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 267617
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(C(=O)O)ccc1)Cc1ncccc1
• Canonical SMILES: OC(=O)c1cccn1Cc1ccccn1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-5-3-7-13(10)8-9-4-1-2-6-12-9/h1-7H,8H2,(H,14,15)
• InChIKey: NXLOOPLVQVHWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)pyrrole-2-carboxylic acid
• Synonyms: 1-(pyridin-2-ylmethyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD05174986
• PubChem SID: 164323527
• PubChem CID: 43477033

CALCULATED PROPERTIES

• Acid pKa: 3.333503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5054431
• LogD (pH = 7.4): -1.8777292
• Log P: 0.038823944
• Molar Refractivity: 54.7807 cm^3
• Polarizability: 20.834028 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%