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CAS 1258640-69-5 (1S,4S)-tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate molecular structure lightbox
CAS RN: 1258640-69-5

(1S,4S)-tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate

  • Product code: SSC-031194
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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: 0.05g, 0.1g, 0.25g, 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 1258640-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g ＞97% 0 Out of Stock Beijing Inquiry
0.1g ＞97% 0 Out of Stock Shanghai Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1258640-69-5 / tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate

Standard CAS: 1258640-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258640-69-5
Multi CAS
No
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC(C)(C)OC(=O)N1CC2CC1C2N
InChI
InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-6-4-7(12)8(6)11/h6-8H,4-5,11H2,1-3H3
InChIKey
MVDURHAWUZLLLY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.81
TPSA
55.56

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.5
Consensus LogP
0.76
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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