2-(1H-pyrrol-1-yl)pyridine-4-carboxylic acid

• ChemBase ID: 237022
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1(c2cc(C(=O)O)ccn2)cccc1
• Canonical SMILES: OC(=O)c1ccnc(c1)n1cccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-3-4-11-9(7-8)12-5-1-2-6-12/h1-7H,(H,13,14)
• InChIKey: ZMSXYMJKQAQXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(1H-pyrrol-1-yl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08436397
• PubChem SID: 164292932
• PubChem CID: 33695053

CALCULATED PROPERTIES

• Acid pKa: 3.6435153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44561613
• LogD (pH = 7.4): -1.9759431
• Log P: 1.28838
• Molar Refractivity: 61.2232 cm^3
• Polarizability: 19.082756 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.188

Product Information

• Purity: 95%