CAS RN: 50917-30-1
Benzoic acid, 3-amino-4,5-dichloro- (9CI)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS50917-30-1
- Purity/Analytical Methods: >99.0%
50917-30-1 / 3-amino-4,5-dichlorobenzoic acid
Basic Information
CAS
50917-30-1
Multi CAS
No
Molecular Formula
C7H5CL2NO2
Molecular Weight
206.020000
Exact Mass
204.969734
InChI
InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,10H2,(H,11,12)
InChIKey
IZZMZATWWAVDRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.83
TPSA
63.32
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.36
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
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