CAS RN: 1140510-99-1
TERT-BUTYL 2-OXOAZETIDINE-1-CARBOXYLATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1140510-99-1
- Purity/Analytical Methods: >99.0%
1140510-99-1 / tert-butyl 2-oxoazetidine-1-carboxylate
tert-Butyl 2-Oxoazetidine-1-carboxylate | DTXSID90631201 | RefChem:383257
Basic Information
CAS
1140510-99-1
Multi CAS
No
Molecular Formula
C8H13NO3
Molecular Weight
171.190000
Exact Mass
171.089543
SMILES
CC(C)(C)OC(=O)N1CCC1=O
InChI
InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-5-4-6(9)10/h4-5H2,1-3H3
InChIKey
URGXFCXAAYSLPO-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-Oxoazetidine-1-carboxylate
DTXSID90631201
RefChem:383257
DTXCID30581953
891-136-7
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
42.56
TPSA
46.61
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
0.6
Consensus LogP
0.92
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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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