6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid

• ChemBase ID: 249080
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: n1c(C(=O)NC2CN(CC2)C)cccc1C(=O)O
• Canonical SMILES: CN1CCC(C1)NC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C12H15N3O3/c1-15-6-5-8(7-15)13-11(16)9-3-2-4-10(14-9)12(17)18/h2-4,8H,5-7H2,1H3,(H,13,16)(H,17,18)
• InChIKey: BUAIQHJQMRAKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
• Synonyms: 6-[(1-methylpyrrolidin-3-yl)carbamoyl]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16177630
• PubChem SID: 164304990
• PubChem CID: 61464966

CALCULATED PROPERTIES

• Acid pKa: 3.529186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4985683
• LogD (pH = 7.4): -2.5954754
• Log P: -2.4992013
• Molar Refractivity: 64.9741 cm^3
• Polarizability: 24.669134 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.27

Product Information

• Purity: 95%