CAS RN: 22921-67-1
5-ACETAMIDO-2-BROMOBENZOIC ACID
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS22921-67-1
- Purity/Analytical Methods: >99.0%
22921-67-1 / 5-acetamido-2-bromobenzoic acid
Basic Information
CAS
22921-67-1
Multi CAS
No
Molecular Formula
C9H8BrNO3
Molecular Weight
258.070000
Exact Mass
256.968760
SMILES
CC(=O)NC1=CC(=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C9H8BrNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKey
JUWQEPVNDAKOQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.41
TPSA
66.4
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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