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CAS 1400808-00-5 2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester, (1R,4R)- molecular structure lightbox
CAS RN: 1400808-00-5

2-Azabicyclo[2.2.1]heptane-2-carboxylic acid, 5-oxo-, 1,1-dimethylethyl ester, (1R,4R)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250215 1g / 5g Out of stock 15 business days Inquiry
  • Product code: SSC-050568
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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 1400808-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1400808-00-5 / tert-butyl (1R,4R)-5-oxo-2-azabicyclo[2.2.1]heptane-2-carboxylate

Standard CAS: 1400808-00-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1400808-00-5
Multi CAS
No
Molecular Formula
C11H17NO3
Molecular Weight
211.260000
Exact Mass
211.120843
SMILES
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CC2=O
InChI
InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-6-7-4-8(12)5-9(7)13/h7-8H,4-6H2,1-3H3/t7-,8-/m1/s1
InChIKey
YGENGNQEVDONGO-HTQZYQBOSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.82
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.46
TPSA
46.61

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
0.8
Consensus LogP
1.26
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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