2-{[(4E)-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]amino}acetic acid

• ChemBase ID: 228394
• Molecular Formular: C18H15NO4
• Molecular Mass: 309.316
• Monoisotopic Mass: 309.10010797
• SMILES: c1(c/c(=N\CC(=O)O)/c2c(o1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c/c(=N\CC(=O)O)/c2c(o1)cccc2
• InChI: InChI=1S/C18H15NO4/c1-22-13-8-6-12(7-9-13)17-10-15(19-11-18(20)21)14-4-2-3-5-16(14)23-17/h2-10H,11H2,1H3,(H,20,21)/b19-15+
• InChIKey: ZZMFXBDIIUKDJM-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4E)-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]amino}acetic acid
• IUPAC Traditional name: {[(4E)-2-(4-methoxyphenyl)chromen-4-ylidene]amino}acetic acid
• Synonyms: [2-(4-Methoxy-phenyl)-chromen-4-ylideneamino]-acetic acid

Database IDs

• CAS Number: 126480-34-0
• MDL Number: MFCD01549495
• PubChem SID: 164284304
• PubChem CID: 3540590

CALCULATED PROPERTIES

• Acid pKa: 3.553257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5004842
• LogD (pH = 7.4): -0.8607513
• Log P: 2.2786431
• Molar Refractivity: 86.4728 cm^3
• Polarizability: 32.643536 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%