Product Name

  • Name

    Terconazole

  • EINECS 267-751-6
  • CAS No. 67915-31-5
  • Article Data1
  • CAS DataBase
  • Density 1.35g/cm3
  • Solubility
  • Melting Point 126.3 ºC
  • Formula C26H31 Cl2 N5 O3
  • Boiling Point 681.8°Cat760mmHg
  • Molecular Weight 532.47
  • Flash Point 366.2°C
  • Transport Information
  • Appearance
  • Safety 26
  • Risk Codes 36/37/38-53
  • Molecular Structure Molecular Structure of 67915-31-5 (Terconazole)
  • Hazard Symbols Xi
  • Synonyms Piperazine,1-[4-[[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-(1-methylethyl)-,cis-; (?à)-Terconazole; Fungistat;Gyno-Terazol; NSC 331942; R 42470; Terazol; Terazol Cream & Suppositories;Terconazole; Tercospor; Termayazole; Triaconazole
  • PSA 64.88000
  • LogP 4.46560

Synthetic route

cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
67914-86-7

cis-[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

4-(4-hydroxyphenyl)-1-(1-methylethyl)piperazine
67914-97-0

4-(4-hydroxyphenyl)-1-(1-methylethyl)piperazine

(+/-)-Terconazole
67915-31-5

(+/-)-Terconazole

Conditions
ConditionsYield
With sodium hydride 1.) Me2SO, 1 h, 2.) Me2SO, 80 deg C, 4 h; Yield given. Multistep reaction;
4-(p-methoxyphenyl)piperazine dihydrochloride
38869-47-5

4-(p-methoxyphenyl)piperazine dihydrochloride

(+/-)-Terconazole
67915-31-5

(+/-)-Terconazole

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: H2, NaOAc / 10percent Pd/C / methanol
2: 85 percent / 48percent HBr / Heating
3: 1.) NaH / 1.) Me2SO, 1 h, 2.) Me2SO, 80 deg C, 4 h
View Scheme
(+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate
61397-56-6

(+/-)-cis-[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-yl]methyl benzoate

(+/-)-Terconazole
67915-31-5

(+/-)-Terconazole

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 1.) NaH, 3.) aq. NaOH
2: 87 percent / pyridine
3: 1.) NaH / 1.) Me2SO, 1 h, 2.) Me2SO, 80 deg C, 4 h
View Scheme
cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol
67914-85-6

cis-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol

(+/-)-Terconazole
67915-31-5

(+/-)-Terconazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 87 percent / pyridine
2: 1.) NaH / 1.) Me2SO, 1 h, 2.) Me2SO, 80 deg C, 4 h
View Scheme
4-(4-methoxyphenyl)-1-(1-methylethyl)piperazine
84499-46-7

4-(4-methoxyphenyl)-1-(1-methylethyl)piperazine

(+/-)-Terconazole
67915-31-5

(+/-)-Terconazole

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 85 percent / 48percent HBr / Heating
2: 1.) NaH / 1.) Me2SO, 1 h, 2.) Me2SO, 80 deg C, 4 h
View Scheme

Terconazole Chemical Properties

Product Name: Terconazole (CAS NO.67915-31-5)

Molecular Formula: C26H31Cl2N5O3
Molecular Weight: 532.46g/mol
Mol File: 67915-31-5.mol
EINECS: 267-751-6
Melting Point: 126.3°C
Index of Refraction: 1.64 
Molar Refractivity: 141.13 cm3 
Molar Volume: 391.5 cm3   
Surface Tension: 49.9 dyne/cm 
Density: 1.35 g/cm3 
Flash Point: 366.2 °C 
Enthalpy of Vaporization: 100.03 kJ/mol 
Boiling Point: 681.8 °C at 760 mmHg 
Vapour Pressure: 1.91E-18 mmHg at 25°C
XLogP3-AA: 4.8
H-Bond Donor: 0
H-Bond Acceptor: 7
Structure Descriptors of Terconazole (CAS NO.67915-31-5):
  IUPAC Name: 1-[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
  Canonical SMILES: CC(C)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl
  Isomeric 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
Classification Code: Anti-Infective Agents; Antifungal; Antifungal agents

Terconazole Specification

 Terconazole , its CAS NO. is 67915-31-5, the synonyms are Piperazine, 1-(4-(((2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-
1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-(1-methylethyl)-, rel- ; Terazol Cream & Suppositories ; cis-1-(p-((2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl)methoxy)phenyl)-4-isopropylpiperazine .

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