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CAS 1420859-80-8 tert-Butyl 3-(2-bromoethyl)azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1420859-80-8

tert-Butyl 3-(2-bromoethyl)azetidine-1-carboxylate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250509 100mg In stock Shanghai Inquiry
Batchno.20250423 1g In stock Shanghai Inquiry
Batchno.20251030 250mg In stock Shanghai Inquiry
Batchno.20250609 5g In stock Shanghai Inquiry
  • Product code: SSC-052781
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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 1420859-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1420859-80-8 / tert-butyl 3-(2-bromoethyl)azetidine-1-carboxylate

Standard CAS: 1420859-80-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1420859-80-8
Multi CAS
No
Molecular Formula
C10H18BrNO2
Molecular Weight
264.160000
Exact Mass
263.052090
SMILES
CC(C)(C)OC(=O)N1CC(C1)CCBr
InChI
InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-6-8(7-12)4-5-11/h8H,4-7H2,1-3H3
InChIKey
IMCAWEYWTGJUEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.71
TPSA
29.54

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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