![CAS 747411-53-6 4-[(CYANOACETYL)AMINO]-N,N-DIMETHYLBENZAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0695132.gif)
CAS RN: 747411-53-6
4-[(CYANOACETYL)AMINO]-N,N-DIMETHYLBENZAMIDE
- Product code: SSC-184217
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 | Beijing | Inquiry |
747411-53-6 / 4-[(2-cyanoacetyl)amino]-N,N-dimethylbenzamide
Basic Information
CAS
747411-53-6
Multi CAS
No
Molecular Formula
C12H13N3O2
Molecular Weight
231.250000
Exact Mass
231.100777
InChI
InChI=1S/C12H13N3O2/c1-15(2)12(17)9-3-5-10(6-4-9)14-11(16)7-8-13/h3-6H,7H2,1-2H3,(H,14,16)
InChIKey
YDQAREMCYDXCBC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.32
TPSA
73.2
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
XLogP3
1
Consensus LogP
1.11
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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