CAS RN: 18343-42-5
2-Amino-3-chloro-N-methylbenzamide
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS18343-42-5
- Purity/Analytical Methods: >99.0%
18343-42-5 / 2-amino-3-chloro-N-methylbenzamide
Basic Information
CAS
18343-42-5
Multi CAS
No
Molecular Formula
C8H9ClN2O
Molecular Weight
184.620000
Exact Mass
184.040341
SMILES
CNC(=O)C1=C(C(=CC=C1)Cl)N
InChI
InChI=1S/C8H9ClN2O/c1-11-8(12)5-3-2-4-6(9)7(5)10/h2-4H,10H2,1H3,(H,11,12)
InChIKey
GHOLSLMSOLPAQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.25
TPSA
55.12
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1.7
Consensus LogP
1.37
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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