![CAS 1165450-68-9 tert-butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1165450-68-9.gif)
CAS RN: 1165450-68-9
tert-butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
- Product code: SSC-016525
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: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
1165450-68-9 / tert-butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
tert-Butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate | tert-butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo(3.1.0)hexane-3-carboxylate | RefChem:891548
Basic Information
CAS
1165450-68-9
Multi CAS
No
Molecular Formula
C11H19NO3
Molecular Weight
213.270000
Exact Mass
213.136493
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(C1)CO
InChI
InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-5-8-4-11(8,6-12)7-13/h8,13H,4-7H2,1-3H3/t8-,11+/m0/s1
InChIKey
BTWDGFQQIGGAPU-GZMMTYOYSA-N
Synonyms
tert-Butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
tert-butyl (1R,5R)-1-(hydroxymethyl)-3-azabicyclo(3.1.0)hexane-3-carboxylate
RefChem:891548
887-637-5
MFCD18072098
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.43
TPSA
49.77
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
0.7
Consensus LogP
1.01
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
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 (100%): 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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