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CAS 1187932-95-1 [1-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester molecular structure lightbox
CAS RN: 1187932-95-1

[1-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester

  • Product code: SSC-018869
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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 1187932-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1187932-95-1 / tert-butyl N-[1-(3-bromo-1,2-oxazol-5-yl)ethyl]carbamate

[1-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester | tert-Butyl (1-(3-bromoisoxazol-5-yl)ethyl)carbamate | MFCD12913762

Standard CAS: 1187932-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187932-95-1
Multi CAS
No
Molecular Formula
C10H15BrN2O3
Molecular Weight
291.140000
Exact Mass
290.026600
SMILES
CC(C1=CC(=NO1)Br)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H15BrN2O3/c1-6(7-5-8(11)13-16-7)12-9(14)15-10(2,3)4/h5-6H,1-4H3,(H,12,14)
InChIKey
RHBURTLYALTAIH-UHFFFAOYSA-N
Synonyms
[1-(3-Bromo-isoxazol-5-yl)-ethyl]-carbamic acid tert-butyl ester tert-Butyl (1-(3-bromoisoxazol-5-yl)ethyl)carbamate MFCD12913762 tert-butyl N-[1-(3-bromo-1,2-oxazol-5-yl)ethyl]carbamate N-Boc-1-(3-bromo-5-isoxazolyl)ethanamine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.99
TPSA
64.36

LogP / Solubility

WLOGP
3.02
MLOGP
2.67
XLogP3
2.3
Consensus LogP
2.66
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly 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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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