2-(2-{bicyclo[2.2.1]heptan-2-yl}acetamido)-4,5-dimethoxybenzoic acid

• ChemBase ID: 234800
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)CC1C2CC(C1)CC2)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)CC2CC3CC2CC3)c(cc1OC)C(=O)O
• InChI: InChI=1S/C18H23NO5/c1-23-15-8-13(18(21)22)14(9-16(15)24-2)19-17(20)7-12-6-10-3-4-11(12)5-10/h8-12H,3-7H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: WLQCKJXMBOSENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{bicyclo[2.2.1]heptan-2-yl}acetamido)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(2-{bicyclo[2.2.1]heptan-2-yl}acetamido)-4,5-dimethoxybenzoic acid
• Synonyms: 2-[(bicyclo[2.2.1]hept-2-ylacetyl)amino]-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD08272791
• PubChem SID: 164290710
• PubChem CID: 5005978

CALCULATED PROPERTIES

• Acid pKa: 3.6232975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2981642
• LogD (pH = 7.4): -0.16372366
• Log P: 3.1710439
• Molar Refractivity: 89.5749 cm^3
• Polarizability: 34.05298 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.883

Product Information

• Purity: 95%