2-[6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]acetic acid

• ChemBase ID: 606463
• Molecular Formular: C16H17NO5
• Molecular Mass: 303.30988
• Monoisotopic Mass: 303.11067265
• SMILES: c1(c(c2ncc(CC(=O)O)cc2)ccc(c1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1ccc(cn1)CC(=O)O
• InChI: InChI=1S/C16H17NO5/c1-20-13-7-5-11(15(21-2)16(13)22-3)12-6-4-10(9-17-12)8-14(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: BETQWZZHOIAOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]acetic acid
• IUPAC Traditional name: [6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]acetic acid
• Synonyms: [6-(2,3,4-trimethoxyphenyl)pyridin-3-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.090913
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09478469
• LogD (pH = 7.4): -1.4375547
• Log P: 1.2716937
• Molar Refractivity: 79.3625 cm^3
• Polarizability: 32.129883 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -1.75
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6