CAS RN: 1378454-64-8
Benzamide, N-(1,4-dioxan-2-ylmethyl)-
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1378454-64-8
- Purity/Analytical Methods: >99.0%
1378454-64-8 / N-(1,4-dioxan-2-ylmethyl)benzamide
Basic Information
CAS
1378454-64-8
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
C1COC(CO1)CNC(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H15NO3/c14-12(10-4-2-1-3-5-10)13-8-11-9-15-6-7-16-11/h1-5,11H,6-9H2,(H,13,14)
InChIKey
HTPSEURSZKUDFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.33
TPSA
47.56
LogP / Solubility
WLOGP
0.83
MLOGP
0.73
XLogP3
0.7
Consensus LogP
0.75
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
-
-
5-Methoxyquinoline-7-carbonitrile
- CAS RN: 1378483-74-9
- Product Code: starshine_CAS1378483-74-9
- Purity/Analytical method: >99.0%
-
-
3,6-difluoro-2-methylbenzaldehyde
- CAS RN: 1378525-21-3
- Product Code: starshine_CAS1378525-21-3
- Purity/Analytical method: >99.0%
-
.gif)
