Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.1g, 1g, 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
942077-15-8 / methyl 3-cyano-5-(trifluoromethyl)benzoate
Basic Information
CAS
942077-15-8
Multi CAS
No
Molecular Formula
C10F3H6NO2
Molecular Weight
229.150000
Exact Mass
229.035063
InChI
InChI=1S/C10H6F3NO2/c1-16-9(15)7-2-6(5-14)3-8(4-7)10(11,12)13/h2-4H,1H3
InChIKey
BGUJITPVPBBWEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.5
TPSA
50.09
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.4
Consensus LogP
2.28
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
SB9200
- CAS RN: 942123-43-5
- Product Code: starshine_CAS942123-43-5
- Purity/Analytical method: >99.0%
-
CARBAMIC ACID, N-[2-[(R)-(3-CHLOROPHENYL)[(3R)-1-[[[(2S)-2-(METHYLAMINO)-3-[(3R)-TETRAHYDRO-2H-PYRAN-3-YL]PROPYL]AMINO]CARBONYL]-3-PIPERIDINYL]METHOXY]ETHYL]-, METHYL ESTER
- CAS RN: 942142-51-0
- Product Code: starshine_CAS942142-51-0
- Purity/Analytical method: >99.0%
-
1-Piperidinecarboxylic acid, 3-[(R)-(3-chlorophenyl)hydroxyMethyl]-, 1,1-diMethylethyl ester, (3R)-
- CAS RN: 942142-74-7
- Product Code: starshine_CAS942142-74-7
- Purity/Analytical method: >99.0%
-
Methyl 2-((R)-(3-chlorophenyl)((R)-piperidin-3-yl)Methoxy)ethylcarbaMate (2,2,2-trifluoroacetate)
- CAS RN: 942142-81-6
- Product Code: starshine_CAS942142-81-6
- Purity/Analytical method: >99.0%
-
![CAS 942142-51-0 CARBAMIC ACID, N-[2-[(R)-(3-CHLOROPHENYL)[(3R)-1-[[[(2S)-2-(METHYLAMINO)-3-[(3R)-TETRAHYDRO-2H-PYRAN-3-YL]PROPYL]AMINO]CARBONYL]-3-PIPERIDINYL]METHOXY]ETHYL]-, METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/942142-51-0.gif)
![CAS 942142-74-7 1-Piperidinecarboxylic acid, 3-[(R)-(3-chlorophenyl)hydroxyMethyl]-, 1,1-diMethylethyl ester, (3R)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/942142-74-7.gif)
