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CAS 4651-72-3 (2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHEN-3-YL)-PHENYL-METHANONE molecular structure lightbox
CAS RN: 4651-72-3

(2-AMINO-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHEN-3-YL)-PHENYL-METHANONE

  • Product code: SSC-153877
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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: 0.25g
  • 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 4651-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

4651-72-3 / (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone

Standard CAS: 4651-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4651-72-3
Multi CAS
No
Molecular Formula
C15H15NOS
Molecular Weight
257.400000
Exact Mass
257.087435
InChI
InChI=1S/C15H15NOS/c16-15-13(11-8-4-5-9-12(11)18-15)14(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,16H2
InChIKey
QJCQJXOEXKINTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.25
TPSA
43.09

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
4.4
Consensus LogP
3.62
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

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

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