(2E)-3-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid

• ChemBase ID: 279719
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12OCC(/C=C/C(=O)O)Cc1ccc(c2)O
• Canonical SMILES: OC(=O)/C=C/C1COc2c(C1)ccc(c2)O
• InChI: InChI=1S/C12H12O4/c13-10-3-2-9-5-8(1-4-12(14)15)7-16-11(9)6-10/h1-4,6,8,13H,5,7H2,(H,14,15)/b4-1+
• InChIKey: MYMVPQZDVVFRRF-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)prop-2-enoic acid
• Synonyms: 3-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD08444816
• PubChem SID: 164335629
• PubChem CID: 16228252

CALCULATED PROPERTIES

• Acid pKa: 4.0639715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47996923
• LogD (pH = 7.4): -1.1947438
• Log P: 1.9281583
• Molar Refractivity: 58.845 cm^3
• Polarizability: 22.153809 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%