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CAS 554405-87-7 3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine(SALTDATA: FREE) molecular structure lightbox
CAS RN: 554405-87-7

3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine(SALTDATA: FREE)

  • Product code: SSC-163347
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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: ＞97%
  • 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 554405-87-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

554405-87-7 / (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-morpholin-4-ylmethanone

Standard CAS: 554405-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
554405-87-7
Multi CAS
No
Molecular Formula
C13H18N2O2S
Molecular Weight
266.360000
Exact Mass
266.108899
InChI
InChI=1S/C13H18N2O2S/c14-12-11(9-3-1-2-4-10(9)18-12)13(16)15-5-7-17-8-6-15/h1-8,14H2
InChIKey
HFOCBGXBEVGCMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.1
TPSA
55.56

LogP / Solubility

WLOGP
1.68
MLOGP
1.49
XLogP3
2.1
Consensus LogP
1.76
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

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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