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CAS 1174429-23-2 3-bromo-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one molecular structure lightbox
CAS RN: 1174429-23-2

3-bromo-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one

  • Product code: SSC-017320
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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 1174429-23-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1174429-23-2 / 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-Bromo-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one | MFCD26744038 | 3-bromo-5-morpholino-7H-thieno[3,2-b]pyran-7-one

Standard CAS: 1174429-23-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1174429-23-2
Multi CAS
No
Molecular Formula
C11H10BrNO3S
Molecular Weight
316.170000
Exact Mass
314.956480
SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C(=CS3)Br
InChI
InChI=1S/C11H10BrNO3S/c12-7-6-17-11-8(14)5-9(16-10(7)11)13-1-3-15-4-2-13/h5-6H,1-4H2
InChIKey
QDXOPRNMGJWKAY-UHFFFAOYSA-N
Synonyms
3-Bromo-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one MFCD26744038 3-bromo-5-morpholino-7H-thieno[3,2-b]pyran-7-one 3-bromo-5-morpholin-4-ylthieno[3,2-b]pyran-7-one SCHEMBL2822643

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
71.09
TPSA
42.68

LogP / Solubility

WLOGP
2.45
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

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

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