CAS RN: 1822549-84-7
1-(tert-Butoxycarbonyl)-3,3-difluoroazetidine-2-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260406 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1822549-84-7
- Purity/Analytical Methods: >99.0%
1822549-84-7 / 3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
Basic Information
CAS
1822549-84-7
Multi CAS
No
Molecular Formula
C9H13F2NO4
Molecular Weight
237.200000
Exact Mass
237.081264
SMILES
CC(C)(C)OC(=O)N1CC(C1C(=O)O)(F)F
InChI
InChI=1S/C9H13F2NO4/c1-8(2,3)16-7(15)12-4-9(10,11)5(12)6(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKey
SNIQPSBTDHQLPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.31
TPSA
66.84
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
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