CAS RN: 65836-72-8
2-CHLORO-N-(3,4-DIMETHOXYBENZYL)ACETAMIDE
Product Availability
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8 package records6 with current stock4 grade groups
- Product code: starshine_CAS65836-72-8
- Purity/Analytical Methods: >99.0%
65836-72-8 / 2-chloro-N-[(3,4-dimethoxyphenyl)methyl]acetamide
Basic Information
CAS
65836-72-8
Multi CAS
No
Molecular Formula
C11H14CLNO3
Molecular Weight
243.680000
Exact Mass
243.066221
InChI
InChI=1S/C11H14ClNO3/c1-15-9-4-3-8(5-10(9)16-2)7-13-11(14)6-12/h3-5H,6-7H2,1-2H3,(H,13,14)
InChIKey
CETPWRGZGWGPSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.11
TPSA
47.56
LogP / Solubility
WLOGP
1.56
MLOGP
1.38
XLogP3
1.2
Consensus LogP
1.38
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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