methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate

• ChemBase ID: 65988
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: n1c(c2ccc(C(=O)OC)cc2)ccc(c1)CO
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cn1)CO
• InChI: InChI=1S/C14H13NO3/c1-18-14(17)12-5-3-11(4-6-12)13-7-2-10(9-16)8-15-13/h2-8,16H,9H2,1H3
• InChIKey: LDDGTWKKGGTSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate
• Synonyms: 5-(Hydroxymethyl)-2-[4-(methoxycarbonyl)phenyl]pyridine, {6-[4-(Methoxycarbonyl)phenyl]pyridin-3-yl}methanol; Methyl 4-[5-(hydroxymethyl)pyridin-2-yl]benzoate

Database IDs

• MDL Number: MFCD22126100
• PubChem SID: 162031727
• PubChem CID: 66545096

CALCULATED PROPERTIES

• Acid pKa: 14.698821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0159626
• LogD (pH = 7.4): 2.0246642
• Log P: 2.0247762
• Molar Refractivity: 67.5065 cm^3
• Polarizability: 27.256128 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%