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CAS 1204820-62-1 3-Azabicyclo[3.1.0]hexane-1,3-dicarboxylic acid, 3-(1,1-dimethylethyl) 1-ethyl molecular structure lightbox
CAS RN: 1204820-62-1

3-Azabicyclo[3.1.0]hexane-1,3-dicarboxylic acid, 3-(1,1-dimethylethyl) 1-ethyl

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250322 10g In stock Shanghai Inquiry
Batchno.20260630 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250930 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20251207 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
  • Product code: SSC-021509
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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: ＞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 1204820-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1204820-62-1 / 3-O-tert-butyl 1-O-ethyl 3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate

Ethyl 3-Boc-3-azabicyclo[3.1.0]hexane-1-carboxylate | 3-tert-Butyl 1-ethyl 3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate | 3-Azabicyclo[3.1.0]hexane-1,3-dicarboxylic acid, 3-(1,1-dimethylethyl) 1-ethyl

Standard CAS: 1204820-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1204820-62-1
Multi CAS
No
Molecular Formula
C13H21NO4
Molecular Weight
255.310000
Exact Mass
255.147058
SMILES
CCOC(=O)C12CC1CN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21NO4/c1-5-17-10(15)13-6-9(13)7-14(8-13)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3
InChIKey
AAUQYAVYRMDOAX-UHFFFAOYSA-N
Synonyms
Ethyl 3-Boc-3-azabicyclo[3.1.0]hexane-1-carboxylate 3-tert-Butyl 1-ethyl 3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate 3-Azabicyclo[3.1.0]hexane-1,3-dicarboxylic acid, 3-(1,1-dimethylethyl) 1-ethyl MFCD19443438 3-O-tert-butyl 1-O-ethyl 3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
64.98
TPSA
55.84

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.3
Consensus LogP
1.57
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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