![CAS 22312-75-0 2-[(CHLOROACETYL)AMINO]-N-(3-METHYLPHENYL)BENZAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/22312-75-0.gif)
CAS RN: 22312-75-0
2-[(CHLOROACETYL)AMINO]-N-(3-METHYLPHENYL)BENZAMIDE
- Product code: SSC-108725
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
22312-75-0 / 2-[(2-chloroacetyl)amino]-N-(3-methylphenyl)benzamide
Basic Information
CAS
22312-75-0
Multi CAS
No
Molecular Formula
C16H15ClN2O2
Molecular Weight
302.750000
Exact Mass
302.082205
SMILES
CC1=CC(=CC=C1)NC(=O)C2=CC=CC=C2NC(=O)CCl
InChI
InChI=1S/C16H15ClN2O2/c1-11-5-4-6-12(9-11)18-16(21)13-7-2-3-8-14(13)19-15(20)10-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKey
IHDXUAZNCIQSAW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
84.92
TPSA
58.2
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
3.5
Consensus LogP
3.32
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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