Chemical Properties of Griseofulvin (CAS 126-07-8)

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

InChI Key

DDUHZTYCFQRHIY-UHFFFAOYSA-N

Formula

C17H17ClO6

SMILES

COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O

Molecular Weight¹

352.77

CAS

126-07-8

Other Names

• (+)-Griseofulvin
• (1'S,6'R)-7-chloro-2',4,6-trimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione
• ([1S]-trans-7-chloro-,2',4,6-trimethoxy-6'-methylsprio[benzofuran-2(3H),1'-(2)cyclohexene]-3,4'-dione (griseofulvin)
• 7-Chloro-2',4,6-trimethoxy-6'«beta»-methylspiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione
• 7-Chloro-4,6,2'-trimethoxy-6'-methylgris-2'-en-3,4'-dione
• Amudane
• Biogrisin-FP
• Curling factor
• Delmofulvina
• Fulcin
• Fulcine
• Fulvican grisactin
• Fulvicin
• Fulvicin Bolus
• Fulvicin-P/G
• Fulvicin-U/F
• Fulvina
• Fulvinil
• Fulvistatin
• Fungivin
• Greosin
• Gresfeed
• Gricin
• Grifulin
• Grifulvin
• Grifulvin V
• Gris-PEG
• Grisactin
• Griscofulvin
• Grisefuline
• Griseo
• Griseofulvin, (+)-
• Griseofulvin-forte
• Griseofulvinum
• Grisetin
• Grisofulvin
• Grisovin
• Grisovin FP
• Grizeofulvin
• Grysio
• Guservin
• Lamoryl
• Likuden
• Likunden
• Murfulvin
• NSC 34533
• Neo-Fulcin
• Polygris
• Poncyl
• Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (1'S,6'R)-
• Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'-methyl-, (1'S-trans)-
• Spiro[benzofuran-2(3H),1'-[2]cyclohexene]-3,4'-dione, 7-chloro-2',4,6-trimethoxy-6'«beta»-methyl-
• Spirofulvin
• Sporostatin
• Sporostatin xan
• USAF SC-2
• Xuanjing

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.64	kJ/mol	Joback Calculated Property
log10WS	[-4.56; -3.25]
log10WS	-4.56		Aq. Solubility Prediction
log10WS	-3.25		Estimated Solubility
logPoct/wat	2.810		Crippen Calculated Property
McVol	239.470	ml/mol	McGowan Calculated Property
Inp	[2700.00; 2700.00]
Inp	2700.00		NIST
Inp	2700.00		NIST
Inp	2700.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[755.93; 842.76]	J/mol×K	[928.84; 1178.87]
Cp,gas	755.93	J/mol×K	928.84	Joback Calculated Property
Cp,gas	772.22	J/mol×K	970.51	Joback Calculated Property
Cp,gas	787.71	J/mol×K	1012.18	Joback Calculated Property
Cp,gas	802.44	J/mol×K	1053.86	Joback Calculated Property
Cp,gas	816.49	J/mol×K	1095.53	Joback Calculated Property
Cp,gas	829.91	J/mol×K	1137.20	Joback Calculated Property
Cp,gas	842.76	J/mol×K	1178.87	Joback Calculated Property
ΔfusH	[39.39; 44.70]	kJ/mol	[491.20; 495.20]
ΔfusH	44.70	kJ/mol	491.20	NIST
ΔfusH	39.39	kJ/mol	495.20	NIST

Similar Compounds

Find more compounds similar to Griseofulvin.

Mixtures

• Acetone + Griseofulvin
• 2-Butanone + Griseofulvin
• Ethane, 1,2-dichloro- + Griseofulvin
• N,N-Dimethylacetamide + Griseofulvin
• Dimethyl Sulfoxide + Griseofulvin
• 2-Pyrrolidinone, 1-methyl- + Griseofulvin

Sources

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Measurement and Correlation of Griseofulvin Solubility in Different Solvents at Temperatures from (281.95 to 357.60) K
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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