3-hydroxy-5-{[(prop-2-en-1-yloxy)carbonyl]amino}benzoic acid

• ChemBase ID: 75991
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: N(c1cc(cc(c1)C(=O)O)O)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)Nc1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C11H11NO5/c1-2-3-17-11(16)12-8-4-7(10(14)15)5-9(13)6-8/h2,4-6,13H,1,3H2,(H,12,16)(H,14,15)
• InChIKey: MYOCYAGTJQROGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-{[(prop-2-en-1-yloxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 3-hydroxy-5-{[(prop-2-en-1-yloxy)carbonyl]amino}benzoic acid
• Synonyms: Allyl (3-carboxy-5-hydroxyphenyl)carbamate; 3-{[(Allyloxy)carbonyl]amino}-5-hydroxybenzoic acid

Database IDs

• CAS Number: 916766-99-9
• MDL Number: MFCD09702421
• PubChem SID: 162040909
• PubChem CID: 24229781

CALCULATED PROPERTIES

• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6819298
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.099171266
• LogD (pH = 7.4): -1.4037615
• Log P: 1.9155147
• Molar Refractivity: 60.9444 cm^3
• Polarizability: 22.374527 Å^3

PROPERTIES

Physical Property

• Melting Point: 194.5-197°C

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%