CAS RN: 192448-07-0
(S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-en-1-ylisobutyrate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250315 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS192448-07-0
- Purity/Analytical Methods: >99.0%
192448-07-0 / [(2S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enyl] 2-methylpropanoate
Basic Information
CAS
192448-07-0
Multi CAS
No
Molecular Formula
C16H20F2O3
Molecular Weight
298.320000
Exact Mass
298.138051
SMILES
CC(C)C(=O)OC[C@@H](CC(=C)C1=C(C=C(C=C1)F)F)CO
InChI
InChI=1S/C16H20F2O3/c1-10(2)16(20)21-9-12(8-19)6-11(3)14-5-4-13(17)7-15(14)18/h4-5,7,10,12,19H,3,6,8-9H2,1-2H3/t12-/m0/s1
InChIKey
JACXDHBRMMEIGY-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.38
TPSA
46.53
LogP / Solubility
WLOGP
3.18
MLOGP
2.81
XLogP3
3.9
Consensus LogP
3.3
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501
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![CAS 192463-40-4 (R)-(-)-4,12-BIS(DIPHENYLPHOSPHINO)-[2.2]-PARACYCLOPHANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/192463-40-4.gif)
