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Terconazole

CAT: 0127-BUP13962-05Size: 1 gDry Ice: NoHazardous: No
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CAS Number
67915-31-5
Synonyms
Gyno-Terazol, Terazol 3, Terazol 7, Triaconazole, R42470
MDL Number
MFCD05662369
Purity
=98%
Smiles
C([C@]1(O[C@@H](COC2=CC=C(C=C2)N3CCN(C(C)C)CC3)CO1)C4=C(Cl)C=C(Cl)C=C4)N5C=NC=N5
Storage Conditions
Store at 2-8°C

Chemical Information

Terconazole

(2R,4S)-terconazole is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have R and S configuration, respectively. It is an enantiomer of a (2S,4R)-terconazole.

CAS Number67915-31-5
PubChem CID441383
IUPAC Name1-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-propan-2-ylpiperazine
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.5
XLogP4.8
Topological Polar Surface Area64.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity692
SMILES
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1
InChIKey
BLSQLHNBWJLIBQ-OZXSUGGESA-N
Chemical Structure
2D Structure
2D structure of Terconazole
CAS: 67915-31-5
CID: 441383
Formula: C26H31Cl2N5O3
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight532.5
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass531.1803953
Monoisotopic Mass531.1803953
Topological Polar Surface Area64.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity692
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

Alternative Products

CatalogName
sc-473078Terconazole
AR-T04495-01Terconazole-d8
HY-B1790R-01Terconazole (Standard)

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