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CAS 401811-77-6 TERT-BUTYL (5-BROMO-1,3-BENZODIOXOL-4-YL)CARBAMATE molecular structure lightbox
CAS RN: 401811-77-6

TERT-BUTYL (5-BROMO-1,3-BENZODIOXOL-4-YL)CARBAMATE

  • Product code: SSC-148213
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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 401811-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

401811-77-6 / tert-butyl N-(5-bromo-1,3-benzodioxol-4-yl)carbamate

Standard CAS: 401811-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
401811-77-6
Multi CAS
No
Molecular Formula
BC12H14O4Rn
Molecular Weight
316.150000
Exact Mass
315.010620
InChI
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(15)14-9-7(13)4-5-8-10(9)17-6-16-8/h4-5H,6H2,1-3H3,(H,14,15)
InChIKey
JMDLHOQJZIIQMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.12
TPSA
56.79

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
3
Consensus LogP
3.21
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

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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