CAS RN: 94361-06-5
Cyproconazole
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS94361-06-5
- Purity/Analytical Methods: >99.0%
94361-06-5 / 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Basic Information
CAS
94361-06-5
Multi CAS
Yes
Molecular Formula
C15H18CLN3O
Molecular Weight
291.770000
Exact Mass
291.113840
InChI
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
InChIKey
UFNOUKDBUJZYDE-UHFFFAOYSA-N
Physical Properties
Melting Point
106.2-106.9 °C
Boiling Point
>250 °C
Density
1.25 g/cu cm
Appearance
Colorless crystals from hexane/CH2Cl2
Colorless solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.26
TPSA
50.94
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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