(2R)-2-[(4-hydroxy-6-methylpyridin-3-yl)formamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 795867
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: [C@H](C(=O)O)(c1ccc(cc1)O)NC(=O)c1c(cc(nc1)C)O
• Canonical SMILES: OC(=O)[C@@H](c1ccc(cc1)O)NC(=O)c1cnc(cc1O)C
• InChI: InChI=1S/C15H14N2O5/c1-8-6-12(19)11(7-16-8)14(20)17-13(15(21)22)9-2-4-10(18)5-3-9/h2-7,13,18H,1H3,(H,16,19)(H,17,20)(H,21,22)/t13-/m1/s1
• InChIKey: UNZMURWBBRKTNN-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4-hydroxy-6-methylpyridin-3-yl)formamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (R)-[(4-hydroxy-6-methylpyridin-3-yl)formamido](4-hydroxyphenyl)acetic acid
• Synonyms: (R)-2-(4-Hydroxy-6-MethylnicotinaMido)-2-(4-hydroxyphenyl)acetic acid

Database IDs

• CAS Number: 70785-61-4

CALCULATED PROPERTIES

• Acid pKa: 3.1825564
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.0556183
• LogD (pH = 7.4): -2.071793
• Log P: 0.9300228
• Molar Refractivity: 76.872 cm^3
• Polarizability: 29.118626 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%