3-(2,3-dihydro-1,4-benzodioxine-6-amido)-4-methylbenzoic acid

• ChemBase ID: 252701
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)Nc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C17H15NO5/c1-10-2-3-12(17(20)21)8-13(10)18-16(19)11-4-5-14-15(9-11)23-7-6-22-14/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,20,21)
• InChIKey: VLBSXTHFBRVWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxine-6-amido)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxine-6-amido)-4-methylbenzoic acid
• Synonyms: 3-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)amino]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD08444497
• PubChem SID: 164308611
• PubChem CID: 16227388

CALCULATED PROPERTIES

• Acid pKa: 4.1275873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3618261
• LogD (pH = 7.4): -0.33212647
• Log P: 2.7492673
• Molar Refractivity: 84.8463 cm^3
• Polarizability: 31.377 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%