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CAS 67171-55-5 METHYL 2-AMINO-4-PHENYLTHIOPHENE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 67171-55-5

METHYL 2-AMINO-4-PHENYLTHIOPHENE-3-CARBOXYLATE

  • Product code: SSC-176806
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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: 5g
  • Available purity: 0
  • 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 67171-55-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g 0 0 Out of Stock Shenzhen Inquiry

67171-55-5 / methyl 2-amino-4-phenylthiophene-3-carboxylate

Standard CAS: 67171-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67171-55-5
Multi CAS
No
Molecular Formula
C12H11NO2S
Molecular Weight
233.290000
Exact Mass
233.051050
InChI
InChI=1S/C12H11NO2S/c1-15-12(14)10-9(7-16-11(10)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3
InChIKey
KHNSKPUYBBZGLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.51
TPSA
52.32

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
3.3
Consensus LogP
2.84
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

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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