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CAS 1030613-69-4 3-BroMo-4,5-dihydro-isoxazol-5-carboxaMide molecular structure lightbox
CAS RN: 1030613-69-4

3-BroMo-4,5-dihydro-isoxazol-5-carboxaMide

  • Product code: SSC-004508
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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 1030613-69-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1030613-69-4 / 3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide

Standard CAS: 1030613-69-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1030613-69-4
Multi CAS
Yes
Molecular Formula
C4H5BrN2O2
Molecular Weight
193.000000
Exact Mass
191.953440
SMILES
C1C(ON=C1Br)C(=O)N
InChI
InChI=1S/C4H5BrN2O2/c5-3-1-2(4(6)8)9-7-3/h2H,1H2,(H2,6,8)
InChIKey
NVMBOQJWLFNIMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.05
TPSA
64.68

LogP / Solubility

WLOGP
-0.03
MLOGP
-0.03
XLogP3
-0.1
Consensus LogP
-0.05
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
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)
-3.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501

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