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CAS 3580-97-0 3-broMo-2,2-bis(broMoMethyl)propyl acetate molecular structure lightbox
CAS RN: 3580-97-0

3-broMo-2,2-bis(broMoMethyl)propyl acetate

  • Product code: SSC-142863
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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: ＞97%
  • 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 3580-97-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

3580-97-0 / [3-bromo-2,2-bis(bromomethyl)propyl] acetate

Standard CAS: 3580-97-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3580-97-0
Multi CAS
Yes
Molecular Formula
C7H11BR3O2
Molecular Weight
366.870000
Exact Mass
365.828870
InChI
InChI=1S/C7H11Br3O2/c1-6(11)12-5-7(2-8,3-9)4-10/h2-5H2,1H3
InChIKey
HNKJDSDREJCMHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
60.45
TPSA
26.3

LogP / Solubility

WLOGP
2.72
MLOGP
2.41
XLogP3
2.5
Consensus LogP
2.54
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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
Yes
Log Kp (skin permeation)
-3.03

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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