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CAS 2098131-64-5 1-Azetidinecarboxylic acid, 3,3-bis(bromomethyl)-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 2098131-64-5

1-Azetidinecarboxylic acid, 3,3-bis(bromomethyl)-, 1,1-dimethylethyl ester

  • Product code: SSC-099716
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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 2098131-64-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

2098131-64-5 / tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate

Standard CAS: 2098131-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098131-64-5
Multi CAS
No
Molecular Formula
C10H17Br2NO2
Molecular Weight
343.060000
Exact Mass
342.960550
SMILES
CC(C)(C)OC(=O)N1CC(C1)(CBr)CBr
InChI
InChI=1S/C10H17Br2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3
InChIKey
PTPMUVBEPVNPSQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.83
TPSA
29.54

LogP / Solubility

WLOGP
3.01
MLOGP
2.67
XLogP3
2.5
Consensus LogP
2.73
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
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)
-2.67

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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