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-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-
• 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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7364		Relay (1.0) Calculated Property
ΔfG°	-379.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-779.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.64	kJ/mol	Joback Calculated Property
ΔvapH°	100.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) 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
Pc	2010.90	kPa	Joback Calculated Property
Inp	[2700.00; 2700.00]
Inp	2700.00		NIST
Inp	2700.00		NIST
Inp	2700.00		NIST
Tboil	648.18	K	Relay (1.0) Calculated Property
Tc	955.93	K	Relay (1.0) Calculated Property
Tfus	425.77	K	Relay (1.0) Calculated Property
Vc	0.855	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[755.85; 842.69]	J/mol×K	[928.64; 1178.62]
Cp,gas	755.85	J/mol×K	928.64	Joback Calculated Property
Cp,gas	772.14	J/mol×K	970.30	Joback Calculated Property
Cp,gas	787.63	J/mol×K	1011.97	Joback Calculated Property
Cp,gas	802.36	J/mol×K	1053.63	Joback Calculated Property
Cp,gas	816.41	J/mol×K	1095.29	Joback Calculated Property
Cp,gas	829.83	J/mol×K	1136.95	Joback Calculated Property
Cp,gas	842.69	J/mol×K	1178.62	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)
• 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

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