![CAS 1245645-37-7 Cis-tert-butyl6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1245645-37-7.gif)
CAS RN: 1245645-37-7
Cis-tert-butyl6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260125 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1245645-37-7
- Purity/Analytical Methods: >99.0%
1245645-37-7 / tert-butyl (1R,5S)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Basic Information
CAS
1245645-37-7
Multi CAS
No
Molecular Formula
C12H19NO3
Molecular Weight
225.280000
Exact Mass
225.136493
SMILES
CC(=O)C1[C@H]2[C@@H]1CN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H19NO3/c1-7(14)10-8-5-13(6-9(8)10)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9+,10?
InChIKey
ZWCSPNASTQNGJH-ULKQDVFKSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.96
TPSA
46.61
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
0.9
Consensus LogP
1.36
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.9
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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