methyl 2-hydroxy-2-(pyridin-4-yl)propanoate

• ChemBase ID: 245123
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(C(=O)OC)(c1ccncc1)(O)C
• Canonical SMILES: COC(=O)C(c1ccncc1)(O)C
• InChI: InChI=1S/C9H11NO3/c1-9(12,8(11)13-2)7-3-5-10-6-4-7/h3-6,12H,1-2H3
• InChIKey: AXXKJSPVELYLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-2-(pyridin-4-yl)propanoate
• IUPAC Traditional name: methyl 2-hydroxy-2-(pyridin-4-yl)propanoate
• Synonyms: methyl 2-hydroxy-2-(pyridin-4-yl)propanoate

Database IDs

• MDL Number: MFCD16693790
• PubChem SID: 164301033
• PubChem CID: 62214282

CALCULATED PROPERTIES

• Acid pKa: 11.759644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15853257
• LogD (pH = 7.4): 0.25537655
• Log P: 0.25682315
• Molar Refractivity: 46.0293 cm^3
• Polarizability: 18.204407 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.133

Product Information

• Purity: 95%