7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 5539
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(=O)oc2cc(ccc2c1C)O)CCO
• Canonical SMILES: OCCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
• InChIKey: VCGFYFKJZGIZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-3-(2-hydroxyethyl)-4-methylchromen-2-one
• Synonyms: 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN

Database IDs

• PubChem SID: 99444379; 160968967
• PubChem CID: 5288573

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7741127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1803398
• LogD (pH = 7.4): 1.0307163
• Log P: 1.1826295
• Molar Refractivity: 58.6983 cm^3
• Polarizability: 22.466597 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -2.53
• Solubility (Water): 6.52e-01 g/l

DETAILS

DrugBank - DB07908

Drug information: experimental