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CAS 137776-72-8 2H-Pyran-2-one, 3,5-dibroMo-5,6-dihydro- molecular structure lightbox
CAS RN: 137776-72-8

2H-Pyran-2-one, 3,5-dibroMo-5,6-dihydro-

  • Product code: SSC-047412
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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 137776-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

137776-72-8 / 3,5-dibromo-2,3-dihydropyran-6-one

Standard CAS: 137776-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137776-72-8
Multi CAS
No
Molecular Formula
C5H4Br2O2
Molecular Weight
255.890000
Exact Mass
255.855760
SMILES
C1C(C=C(C(=O)O1)Br)Br
InChI
InChI=1S/C5H4Br2O2/c6-3-1-4(7)5(8)9-2-3/h1,3H,2H2
InChIKey
JDISJGGRGCJYPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
40.68
TPSA
26.3

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.9
Consensus LogP
1.63
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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