CAS RN: 15307-78-5
Methyl 2-(2,6-Dichloroanilino)phenylacetate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTM2903
- Purity/Analytical Methods: >97.0%(GC)(N)
15307-78-5 / methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
Basic Information
CAS
15307-78-5
Multi CAS
No
Molecular Formula
C15H13Cl2NO2
Molecular Weight
310.200000
Exact Mass
309.032334
SMILES
COC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C15H13Cl2NO2/c1-20-14(19)9-10-5-2-3-8-13(10)18-15-11(16)6-4-7-12(15)17/h2-8,18H,9H2,1H3
InChIKey
VETACGBDFVVKGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.91
TPSA
38.33
LogP / Solubility
WLOGP
4.45
MLOGP
3.93
XLogP3
4.7
Consensus LogP
4.36
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
Customers Also Viewed
-
-
-
-
Tenoxicam
- CAS RN: 59804-37-4
- Product Code: ICTT2750
- Purity/Analytical method: >98.0%(HPLC)(N)
-
-
