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CAS 23877-12-5 tert-Butyl 2-Bromoisobutyrate molecular structure lightbox
CAS RN: 23877-12-5

tert-Butyl 2-Bromoisobutyrate

  • Product code: SSC-116719
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 25g, 100g, 500g
  • Available purity: ≥98%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 23877-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 4 In Stock Beijing Inquiry
25g ≥98% 0 Out of Stock Beijing Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry
500g ≥98% 0 Out of Stock Shenzhen Inquiry

23877-12-5 / tert-butyl 2-bromo-2-methylpropanoate

Standard CAS: 23877-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23877-12-5
Multi CAS
No
Molecular Formula
C8H15BrO2
Molecular Weight
223.110000
Exact Mass
222.025540
SMILES
CC(C)(C)OC(=O)C(C)(C)Br
InChI
InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3
InChIKey
IGVNJALYNQVQIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.85
TPSA
26.3

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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