pyridin-3-yl 3,4-dimethoxybenzoate hydrochloride

• ChemBase ID: 192383
• Molecular Formular: C14H14ClNO4
• Molecular Mass: 295.71826
• Monoisotopic Mass: 295.06113561
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Oc1cnccc1.Cl
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Oc1cccnc1.Cl
• InChI: InChI=1S/C14H13NO4.ClH/c1-17-12-6-5-10(8-13(12)18-2)14(16)19-11-4-3-7-15-9-11;/h3-9H,1-2H3;1H
• InChIKey: TZWCPYDBFVDPBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-yl 3,4-dimethoxybenzoate hydrochloride
• IUPAC Traditional name: pyridin-3-yl 3,4-dimethoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164248293
• PubChem CID: 17065245

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.092968
• LogD (pH = 7.4): 2.1015553
• Log P: 2.1016662
• Molar Refractivity: 68.6304 cm^3
• Polarizability: 26.634901 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds