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CAS 17722-12-2 N-(3-CHLORO-PHENYL)-2-CYANO-ACETAMIDE molecular structure lightbox
CAS RN: 17722-12-2

N-(3-CHLORO-PHENYL)-2-CYANO-ACETAMIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250821 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17722-12-2
  • Purity/Analytical Methods: >99.0%
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17722-12-2 / N-(3-chlorophenyl)-2-cyanoacetamide

Standard CAS: 17722-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17722-12-2
Multi CAS
No
Molecular Formula
C9H7ClN2O
Molecular Weight
194.620000
Exact Mass
194.024691
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)CC#N
InChI
InChI=1S/C9H7ClN2O/c10-7-2-1-3-8(6-7)12-9(13)4-5-11/h1-3,6H,4H2,(H,12,13)
InChIKey
JHGKLDZJAHYJIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.31
TPSA
52.89

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.6
Consensus LogP
2.24
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.35

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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