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CAS 101080-58-4 2-CHLORO-6-METHYLBENZAMIDE molecular structure lightbox
CAS RN: 101080-58-4

2-CHLORO-6-METHYLBENZAMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 250mg / 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101080-58-4
  • Purity/Analytical Methods: >99.0%
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101080-58-4 / 2-chloro-6-methylbenzamide

Benzamide, 2-chloro-6-methyl- | DTXSID00143724 | RefChem:321391

Standard CAS: 101080-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101080-58-4
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/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,1H3,(H2,10,11)
InChIKey
ODGRDDQOHGVCHQ-UHFFFAOYSA-N
Synonyms
Benzamide, 2-chloro-6-methyl- DTXSID00143724 RefChem:321391 DTXCID3066215 2-chloro-6-methylbenzamide

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
0.9
Consensus LogP
1.39
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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