7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

• ChemBase ID: 104816
• Molecular Formular: C17H17ClO6
• Molecular Mass: 352.76628
• Monoisotopic Mass: 352.07136594
• SMILES: COc1c(Cl)c2c(C(=O)C3(O2)C(C)CC(=O)C=C3OC)c(OC)c1
• Canonical SMILES: COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C
• InChI: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
• InChIKey: DDUHZTYCFQRHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
• IUPAC Traditional name: gris-peg
• Synonyms: GRISEOFULVIN, 75% ACTIVE; [28-trans]-7-chloro-2'', 4,6-trimethoxy-6'-methylspiro[benzofuran-2(3H), 1'(2)-cyclohexene]-3,4'-dione; GRISEOFULVIN

Database IDs

• CAS Number: 126-07-8
• EC Number: 204-767-4
• PubChem SID: 162091988
• PubChem CID: 3512

CALCULATED PROPERTIES

• Acid pKa: 17.688671
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1721375
• LogD (pH = 7.4): 2.1721375
• Log P: 2.1721375
• Molar Refractivity: 87.8459 cm^3
• Polarizability: 33.75892 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220°C

Safety Information

• Storage Condition: 0°C, Desiccate
• RTECS: WG9800000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05224839

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157276

Crystalline