1-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 267753
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(c(C(=O)O)ccc1)Cc1cnccc1
• Canonical SMILES: OC(=O)c1cccn1Cc1cccnc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10-4-2-6-13(10)8-9-3-1-5-12-7-9/h1-7H,8H2,(H,14,15)
• InChIKey: JJBSHDIWHGYCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05174987
• PubChem SID: 164323663
• PubChem CID: 43477094

CALCULATED PROPERTIES

• Acid pKa: 3.3842692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19930309
• LogD (pH = 7.4): -1.7201786
• Log P: 0.24326079
• Molar Refractivity: 55.3029 cm^3
• Polarizability: 20.833178 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%