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CAS 2128657-45-2 5H-Pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid, 3-bromo-6,6-difluoro-6,7-dihydro-, ethyl ester molecular structure lightbox
CAS RN: 2128657-45-2

5H-Pyrazolo[5,1-b][1,3]oxazine-2-carboxylic acid, 3-bromo-6,6-difluoro-6,7-dihydro-, ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 100mg / 500mg Out of stock 15 business days Inquiry
  • Product code: SSC-101678
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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 2128657-45-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2128657-45-2 / ethyl 3-bromo-6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazine-2-carboxylate

Standard CAS: 2128657-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2128657-45-2
Multi CAS
No
Molecular Formula
C9H9BrF2N2O3
Molecular Weight
311.080000
Exact Mass
309.976460
SMILES
CCOC(=O)C1=NN2CC(COC2=C1Br)(F)F
InChI
InChI=1S/C9H9BrF2N2O3/c1-2-16-8(15)6-5(10)7-14(13-6)3-9(11,12)4-17-7/h2-4H2,1H3
InChIKey
PYKKGBVPQBHKQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
56.33
TPSA
53.35

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
2.2
Consensus LogP
1.9
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly 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)
-3.3

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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