3-methoxy-4-{[(propan-2-yl)carbamoyl]methoxy}benzoic acid

• ChemBase ID: 259914
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: C(=O)(c1cc(c(OCC(=O)NC(C)C)cc1)OC)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)NC(C)C)C(=O)O
• InChI: InChI=1S/C13H17NO5/c1-8(2)14-12(15)7-19-10-5-4-9(13(16)17)6-11(10)18-3/h4-6,8H,7H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: GTJGUINEMONJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-{[(propan-2-yl)carbamoyl]methoxy}benzoic acid
• IUPAC Traditional name: 4-[(isopropylcarbamoyl)methoxy]-3-methoxybenzoic acid
• Synonyms: 3-methoxy-4-[(propan-2-ylcarbamoyl)methoxy]benzoic acid

Database IDs

• MDL Number: MFCD09802352
• PubChem SID: 164315824
• PubChem CID: 20112578

CALCULATED PROPERTIES

• Acid pKa: 4.1268663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40454224
• LogD (pH = 7.4): -2.0982726
• Log P: 0.98358595
• Molar Refractivity: 68.2115 cm^3
• Polarizability: 26.341057 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%