propan-2-yl 2-hydroxypyridine-4-carboxylate

• ChemBase ID: 245283
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(c1cc(ncc1)O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccnc(c1)O)C
• InChI: InChI=1S/C9H11NO3/c1-6(2)13-9(12)7-3-4-10-8(11)5-7/h3-6H,1-2H3,(H,10,11)
• InChIKey: ABUWUNCCHYQIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-hydroxypyridine-4-carboxylate
• IUPAC Traditional name: isopropyl 2-hydroxypyridine-4-carboxylate
• Synonyms: propan-2-yl 2-hydroxypyridine-4-carboxylate

Database IDs

• MDL Number: MFCD22741320
• PubChem SID: 164301193
• PubChem CID: 71757680

CALCULATED PROPERTIES

• Acid pKa: 10.862937
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8233151
• LogD (pH = 7.4): 1.8231778
• Log P: 1.8233255
• Molar Refractivity: 47.3882 cm^3
• Polarizability: 18.17636 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%