CAS RN: 3400-31-5
NSC406902
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.20250316 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS3400-31-5
- Purity/Analytical Methods: >99.0%
3400-31-5 / 2-chloro-N-methylbenzamide
Basic Information
CAS
3400-31-5
Multi CAS
No
Molecular Formula
C8H8CLNO
Molecular Weight
169.610000
Exact Mass
169.029442
InChI
InChI=1S/C8H8ClNO/c1-10-8(11)6-4-2-3-5-7(6)9/h2-5H,1H3,(H,10,11)
InChIKey
ITXNDDPDABTCBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.84
TPSA
29.1
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
0.9
Consensus LogP
1.36
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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