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CAS 449177-08-6 5-(2-CHLORO-ACETYLAMINO)-4-CYANO-3-METHYL-THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 449177-08-6

5-(2-CHLORO-ACETYLAMINO)-4-CYANO-3-METHYL-THIOPHENE-2-CARBOXYLIC ACID ETHYL ESTER

  • Product code: SSC-152825
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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 449177-08-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

449177-08-6 / ethyl 5-[(2-chloroacetyl)amino]-4-cyano-3-methylthiophene-2-carboxylate

Standard CAS: 449177-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
449177-08-6
Multi CAS
No
Molecular Formula
C11H11CLN2O3S
Molecular Weight
286.740000
Exact Mass
286.017891
InChI
InChI=1S/C11H11ClN2O3S/c1-3-17-11(16)9-6(2)7(5-13)10(18-9)14-8(15)4-12/h3-4H2,1-2H3,(H,14,15)
InChIKey
AOLJKGGEFGBGRY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.08
TPSA
79.19

LogP / Solubility

WLOGP
2.28
MLOGP
2.02
XLogP3
2.9
Consensus LogP
2.4
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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