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CAS 1187932-88-2 [2-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1187932-88-2

[2-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester

  • Product code: SSC-018868
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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 1187932-88-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1187932-88-2 / tert-butyl N-[2-(3-bromo-1,2-oxazol-5-yl)ethyl]carbamate

[2-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester | MFCD12913760 | tert-butyl N-[2-(3-bromo-1,2-oxazol-5-yl)ethyl]carbamate

Standard CAS: 1187932-88-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187932-88-2
Multi CAS
No
Molecular Formula
C10H15BrN2O3
Molecular Weight
291.140000
Exact Mass
290.026600
SMILES
CC(C)(C)OC(=O)NCCC1=CC(=NO1)Br
InChI
InChI=1S/C10H15BrN2O3/c1-10(2,3)15-9(14)12-5-4-7-6-8(11)13-16-7/h6H,4-5H2,1-3H3,(H,12,14)
InChIKey
ZFDXBBHKJVOLNL-UHFFFAOYSA-N
Synonyms
[2-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester MFCD12913760 tert-butyl N-[2-(3-bromo-1,2-oxazol-5-yl)ethyl]carbamate tert-butyl (2-(3-bromoisoxazol-5-yl)ethyl)carbamate N-Boc-2-(3-bromo-5-isoxazolyl)ethanamine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.14
TPSA
64.36

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.37
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

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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