1-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 267791
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(C(=O)O)ccc1)Cc1ccncc1
• Canonical SMILES: OC(=O)c1cccn1Cc1ccncc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-2-1-7-13(10)8-9-3-5-12-6-4-9/h1-7H,8H2,(H,14,15)
• InChIKey: KCVWZQCSHAEPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridin-4-ylmethyl)pyrrole-2-carboxylic acid
• Synonyms: 1-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD05174988
• PubChem SID: 164323701
• PubChem CID: 43477095

CALCULATED PROPERTIES

• Acid pKa: 3.3450437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07021295
• LogD (pH = 7.4): -1.5277691
• Log P: 0.21967575
• Molar Refractivity: 55.3029 cm^3
• Polarizability: 20.831593 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%