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CAS 1117843-17-0 4-Chloro-2-MethylbenzaMide molecular structure lightbox
CAS RN: 1117843-17-0

4-Chloro-2-MethylbenzaMide

  • Product code: SSC-012309
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1117843-17-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1117843-17-0 / 4-chloro-2-methylbenzamide

4-CHLORO-2-METHYLBENZAMIDE | 4-chloro-2-methyl-benzamide | MFCD12922943

Standard CAS: 1117843-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1117843-17-0
Multi CAS
No
Molecular Formula
C8H8ClNO
Molecular Weight
169.610000
Exact Mass
169.029442
SMILES
CC1=C(C=CC(=C1)Cl)C(=O)N
InChI
InChI=1S/C8H8ClNO/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKey
VRVMBIZATLJJFO-UHFFFAOYSA-N
Synonyms
4-CHLORO-2-METHYLBENZAMIDE 4-chloro-2-methyl-benzamide MFCD12922943 2-METHYL-4-CHLOROBENZAMIDE SCHEMBL2468739

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.71
TPSA
43.09

LogP / Solubility

WLOGP
1.75
MLOGP
1.53
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.51

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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