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CAS 438457-01-3 5-AMINO-4-CYANO-N,N,3-TRIMETHYLTHIOPHENE-2-CARBOXAMIDE molecular structure lightbox
CAS RN: 438457-01-3

5-AMINO-4-CYANO-N,N,3-TRIMETHYLTHIOPHENE-2-CARBOXAMIDE

  • Product code: SSC-151914
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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 438457-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

438457-01-3 / 5-amino-4-cyano-N,N,3-trimethylthiophene-2-carboxamide

Standard CAS: 438457-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
438457-01-3
Multi CAS
No
Molecular Formula
C9H11N3OS
Molecular Weight
209.270000
Exact Mass
209.062283
InChI
InChI=1S/C9H11N3OS/c1-5-6(4-10)8(11)14-7(5)9(13)12(2)3/h11H2,1-3H3
InChIKey
ZWMYVHMLPWMQOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.2
TPSA
70.12

LogP / Solubility

WLOGP
1.21
MLOGP
1.07
XLogP3
1.7
Consensus LogP
1.33
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.14

Drug-likeness / Medicinal Chemistry

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

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