1-(1-methyl-2-oxo-1,2-dihydropyridine-4-amido)cycloheptane-1-carboxylic acid

• ChemBase ID: 283091
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(=O)cc(C(=O)NC2(C(=O)O)CCCCCC2)ccn1C
• Canonical SMILES: OC(=O)C1(CCCCCC1)NC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C15H20N2O4/c1-17-9-6-11(10-12(17)18)13(19)16-15(14(20)21)7-4-2-3-5-8-15/h6,9-10H,2-5,7-8H2,1H3,(H,16,19)(H,20,21)
• InChIKey: GTLXPFDUXRKPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-2-oxo-1,2-dihydropyridine-4-amido)cycloheptane-1-carboxylic acid
• IUPAC Traditional name: 1-(1-methyl-2-oxopyridine-4-amido)cycloheptane-1-carboxylic acid
• Synonyms: 1-(1-methyl-2-oxo-1,2-dihydropyridine-4-amido)cycloheptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13555874
• PubChem SID: 180668622
• PubChem CID: 43172632

CALCULATED PROPERTIES

• Acid pKa: 3.9293177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53766793
• LogD (pH = 7.4): -2.1572564
• Log P: 1.042295
• Molar Refractivity: 77.3997 cm^3
• Polarizability: 29.407845 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%