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CAS 2050-45-5 N-(3,5-Dimethyl-phenyl)-acetamide molecular structure lightbox
CAS RN: 2050-45-5

N-(3,5-Dimethyl-phenyl)-acetamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2050-45-5
  • Purity/Analytical Methods: >99.0%
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2050-45-5 / N-(3,5-dimethylphenyl)acetamide

Standard CAS: 2050-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2050-45-5
Multi CAS
No
Molecular Formula
C10H13NO
Molecular Weight
163.220000
Exact Mass
163.099714
SMILES
CC1=CC(=CC(=C1)NC(=O)C)C
InChI
InChI=1S/C10H13NO/c1-7-4-8(2)6-10(5-7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
InChIKey
HFAYQHIHIBTMBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.22
TPSA
29.1

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
2.2
Consensus LogP
2.15
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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