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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1517-46-0 / 4-chloro-N-methyl-N-phenylbenzamide
Basic Information
CAS
1517-46-0
Multi CAS
No
Molecular Formula
C14H12ClNO
Molecular Weight
245.700000
Exact Mass
245.060742
SMILES
CN(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H12ClNO/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(15)10-8-11/h2-10H,1H3
InChIKey
WKDYQGMWPAPVBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
70.63
TPSA
20.31
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3
Consensus LogP
3.27
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
