5-(3-hydroxy-3-methylbut-1-yn-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 34130
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: c1c(cncc1C(=O)O)C#CC(C)(C)O
• Canonical SMILES: OC(=O)c1cncc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C11H11NO3/c1-11(2,15)4-3-8-5-9(10(13)14)7-12-6-8/h5-7,15H,1-2H3,(H,13,14)
• InChIKey: YHPRXKWSTJOFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(3-Hydroxy-3-methylbut-1-ynyl)nicotinic acid; 5-(3-hydroxy-3-methylbut-1-yn-1-yl)nicotinic acid

Database IDs

• CAS Number: 886505-83-5
• MDL Number: MFCD06740210
• PubChem SID: 160997437
• PubChem CID: 7176507

CALCULATED PROPERTIES

• Acid pKa: 3.796111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9718276
• LogD (pH = 7.4): -2.483797
• Log P: 0.6189163
• Molar Refractivity: 52.6621 cm^3
• Polarizability: 20.511642 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false