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CAS 363186-09-8 Benzamide, 3-cyano-N-methyl- (9CI) molecular structure lightbox
CAS RN: 363186-09-8

Benzamide, 3-cyano-N-methyl- (9CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251022 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS363186-09-8
  • Purity/Analytical Methods: >99.0%
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363186-09-8 / 3-cyano-N-methylbenzamide

Standard CAS: 363186-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
363186-09-8
Multi CAS
No
Molecular Formula
C9H8N2O
Molecular Weight
160.170000
Exact Mass
160.063663
InChI
InChI=1S/C9H8N2O/c1-11-9(12)8-4-2-3-7(5-8)6-10/h2-5H,1H3,(H,11,12)
InChIKey
YMGRILKXIBCQFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.55
TPSA
52.89

LogP / Solubility

WLOGP
0.92
MLOGP
0.8
XLogP3
1.2
Consensus LogP
0.97
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-3.05

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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