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CAS 104776-74-1 ETHYL 5-(2-BROMOACETYL)ISOXAZOLE-3-CARBOXYLATE molecular structure lightbox
CAS RN: 104776-74-1

ETHYL 5-(2-BROMOACETYL)ISOXAZOLE-3-CARBOXYLATE

  • Product code: SSC-006524
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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 104776-74-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

104776-74-1 / ethyl 5-(2-bromoacetyl)-1,2-oxazole-3-carboxylate

ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate | DTXSID10371314 | RefChem:344142

Standard CAS: 104776-74-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104776-74-1
Multi CAS
No
Molecular Formula
C8H8BrNO4
Molecular Weight
262.060000
Exact Mass
260.963670
SMILES
CCOC(=O)C1=NOC(=C1)C(=O)CBr
InChI
InChI=1S/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
InChIKey
GUYZRQOTADGHII-UHFFFAOYSA-N
Synonyms
ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate DTXSID10371314 RefChem:344142 DTXCID30322348 672-856-9

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
50.58
TPSA
69.4

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.7
Consensus LogP
1.46
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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