(2E)-3-(8-hydroxy-2H-chromen-3-yl)prop-2-enoic acid

• ChemBase ID: 279736
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: O1c2c(C=C(/C=C/C(=O)O)C1)cccc2O
• Canonical SMILES: OC(=O)/C=C/C1=Cc2c(OC1)c(O)ccc2
• InChI: InChI=1S/C12H10O4/c13-10-3-1-2-9-6-8(4-5-11(14)15)7-16-12(9)10/h1-6,13H,7H2,(H,14,15)/b5-4+
• InChIKey: RGELSLDNPCBSSG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(8-hydroxy-2H-chromen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(8-hydroxy-2H-chromen-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(8-hydroxy-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444837
• PubChem SID: 164335646
• PubChem CID: 16228274

CALCULATED PROPERTIES

• Acid pKa: 4.0192914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19224568
• LogD (pH = 7.4): -1.4660937
• Log P: 1.6832325
• Molar Refractivity: 59.618 cm^3
• Polarizability: 22.053486 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%