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CAS 119485-57-3 tert-butyl (4-bromothiophen-3-yl)carbamate molecular structure lightbox
CAS RN: 119485-57-3

tert-butyl (4-bromothiophen-3-yl)carbamate

  • Product code: SSC-020023
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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 119485-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

119485-57-3 / tert-butyl N-(4-bromothiophen-3-yl)carbamate

Tert-butyl N-(4-bromothiophen-3-yl)carbamate | tert-butyl (4-bromothiophen-3-yl)carbamate | MFCD01860065

Standard CAS: 119485-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119485-57-3
Multi CAS
No
Molecular Formula
C9H12BrNO2S
Molecular Weight
278.170000
Exact Mass
276.977210
SMILES
CC(C)(C)OC(=O)NC1=CSC=C1Br
InChI
InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-5-14-4-6(7)10/h4-5H,1-3H3,(H,11,12)
InChIKey
PBMARQLXQZRXFG-UHFFFAOYSA-N
Synonyms
Tert-butyl N-(4-bromothiophen-3-yl)carbamate tert-butyl (4-bromothiophen-3-yl)carbamate MFCD01860065 SCHEMBL22774998 3-(Boc-amino)-4-bromothiophene

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.88
TPSA
38.33

LogP / Solubility

WLOGP
3.86
MLOGP
3.4
XLogP3
2.9
Consensus LogP
3.39
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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