6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid

• ChemBase ID: 278612
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(C(=O)O)cnc(C(=O)NCC(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cn1)C(=O)O)NCC(C)(C)C
• InChI: InChI=1S/C12H16N2O3/c1-12(2,3)7-14-10(15)9-5-4-8(6-13-9)11(16)17/h4-6H,7H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: AFISCLUAPGDWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid
• Synonyms: 6-[(2,2-dimethylpropyl)carbamoyl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13216858
• PubChem SID: 164334522
• PubChem CID: 53535658

CALCULATED PROPERTIES

• Acid pKa: 3.693469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3095889
• LogD (pH = 7.4): -1.8125063
• Log P: 1.495627
• Molar Refractivity: 62.9027 cm^3
• Polarizability: 23.84777 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%