methyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate

• ChemBase ID: 248530
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=C)(C(=O)OC)C(c1ncccc1)O
• Canonical SMILES: COC(=O)C(=C)C(c1ccccn1)O
• InChI: InChI=1S/C10H11NO3/c1-7(10(13)14-2)9(12)8-5-3-4-6-11-8/h3-6,9,12H,1H2,2H3
• InChIKey: SRSGIDZSIQOOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
• IUPAC Traditional name: methyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate
• Synonyms: methyl 2-[hydroxy(pyridin-2-yl)methyl]prop-2-enoate

Database IDs

• MDL Number: MFCD10630855
• PubChem SID: 164304440
• PubChem CID: 11008779

CALCULATED PROPERTIES

• Acid pKa: 12.940953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7901547
• LogD (pH = 7.4): 0.8266937
• Log P: 0.8271829
• Molar Refractivity: 49.8711 cm^3
• Polarizability: 19.792736 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%