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CAS 1011479-75-6 Diethyl 1-Boc-azetidine-3… molecular structure lightbox
CAS RN: 1011479-75-6

Diethyl 1-Boc-azetidine-3…

  • Product code: SSC-002002
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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, 5g
  • 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 1011479-75-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1011479-75-6 / 1-O-tert-butyl 3-O,3-O'-diethyl azetidine-1,3,3-tricarboxylate

1-tert-butyl 3,3-diethyl azetidine-1,3,3-tricarboxylate | DTXSID20725581 | RefChem:436616

Standard CAS: 1011479-75-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1011479-75-6
Multi CAS
Yes
Molecular Formula
C14H23NO6
Molecular Weight
301.340000
Exact Mass
301.152537
SMILES
CCOC(=O)C1(CN(C1)C(=O)OC(C)(C)C)C(=O)OCC
InChI
InChI=1S/C14H23NO6/c1-6-19-10(16)14(11(17)20-7-2)8-15(9-14)12(18)21-13(3,4)5/h6-9H2,1-5H3
InChIKey
FYUPJGXEWFMXHW-UHFFFAOYSA-N
Synonyms
1-tert-butyl 3,3-diethyl azetidine-1,3,3-tricarboxylate DTXSID20725581 RefChem:436616 DTXCID60676326 811-618-2

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
73.51
TPSA
82.14

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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