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CAS 96259-59-5 ethyl 2-(dibromomethyl)benzoate molecular structure lightbox
CAS RN: 96259-59-5

ethyl 2-(dibromomethyl)benzoate

  • Product code: SSC-211947
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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 96259-59-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

96259-59-5 / ethyl 2-(dibromomethyl)benzoate

Standard CAS: 96259-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
96259-59-5
Multi CAS
No
Molecular Formula
C10H10BR2O2
Molecular Weight
321.990000
Exact Mass
321.902710
InChI
InChI=1S/C10H10Br2O2/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6,9H,2H2,1H3
InChIKey
AWLJKEFDGSATPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
62.99
TPSA
26.3

LogP / Solubility

WLOGP
3.65
MLOGP
3.23
XLogP3
3.6
Consensus LogP
3.49
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-2.09

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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