Products for Research Use Only
RegisterLogin

Deacetyl Ketoconazole

CAT: 0572-TRC-D198955-500MGSize: 500 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0572-TRC-D198955-500MGSize:500 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
67914-61-8
Synonyms
1-[4-[[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine; Ketoconazole Imp. D (EP); 1-[4-[[(2RS,4SR)-2-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine; Ketoconazole Impurity D
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Clc1ccc(c(Cl)c1)[C@@]2(Cn3ccnc3)OC[C@H](COc4ccc(cc4)N5CCNCC5)O2
Molecular Formula
C24 H26 Cl2 N4 O3
Molecular Weight
489.39
InChI
InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2/t21-,24-/m0/s1
Additionnal Information
IUPAC name: 1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Deacetylketoconazole

RN given refers to cis-isomer

CAS Number67914-61-8
PubChem CID12854716
IUPAC Name1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.4
XLogP4.4
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity621
SMILES
C1CN(CCN1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C24H26Cl2N4O3/c25-18-1-6-22(23(26)13-18)24(16-29-10-7-28-17-29)32-15-21(33-24)14-31-20-4-2-19(3-5-20)30-11-8-27-9-12-30/h1-7,10,13,17,21,27H,8-9,11-12,14-16H2/t21-,24-/m0/s1
InChIKey
LOUXSEJZCPKWAX-URXFXBBRSA-N
Chemical Structure
2D Structure
2D structure of Deacetylketoconazole
CAS: 67914-61-8
CID: 12854716
Formula: C24H26Cl2N4O3
MW: 489.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.4
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass488.1381961
Monoisotopic Mass488.1381961
Topological Polar Surface Area60.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity621
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
TRC-K186020-250MG(+)-Ketoconazole
TRC-K186000-500MGKetoconazole
TRC-K186000-100MGKetoconazole
TRC-K186000-1GKetoconazole
TRC-K186025-250MG(-)-Ketoconazole
TRC-K186001-100MGKetoconazole-d4
TRC-K186002-2.5MGKetoconazole-d8
TRC-K186003-5MGKetoconazole-d3
TRC-K186003-50MGKetoconazole-d3
TRC-K186002-25MGKetoconazole-d8

Alternative Products

CatalogName
MBS6102390-01Deacetyl Ketoconazole
B1240-10(+)-Ketoconazole
A4316-100Ketoconazole
HY-B0105A-01(+) -Ketoconazole
GTR19204494(-) -Ketoconazole

Popular Products