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CAS 75509-27-2 tert-butyl 3-bromo-2-(bromomethyl)propanoate molecular structure lightbox
CAS RN: 75509-27-2

tert-butyl 3-bromo-2-(bromomethyl)propanoate

  • Product code: SSC-184982
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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 75509-27-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

75509-27-2 / tert-butyl 3-bromo-2-(bromomethyl)propanoate

Standard CAS: 75509-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
75509-27-2
Multi CAS
No
Molecular Formula
C8H14BR2O2
Molecular Weight
302.000000
Exact Mass
301.934010
InChI
InChI=1S/C8H14Br2O2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5H2,1-3H3
InChIKey
CLENICQNNLHHFO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.92
TPSA
26.3

LogP / Solubility

WLOGP
2.73
MLOGP
2.42
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

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

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