CAS RN: 1250663-38-7
Methyl 3-aMino-4,5-dichlorobenzoate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251231 | 100mg / 250mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1250663-38-7
- Purity/Analytical Methods: >99.0%
1250663-38-7 / methyl 3-amino-4,5-dichlorobenzoate
Basic Information
CAS
1250663-38-7
Multi CAS
No
Molecular Formula
C8H7Cl2NO2
Molecular Weight
220.050000
Exact Mass
218.985384
SMILES
COC(=O)C1=CC(=C(C(=C1)Cl)Cl)N
InChI
InChI=1S/C8H7Cl2NO2/c1-13-8(12)4-2-5(9)7(10)6(11)3-4/h2-3H,11H2,1H3
InChIKey
VAEQHZXRVKQYBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.21
TPSA
52.32
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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