CAS RN: 1363382-41-5
1-(Boc-aminomethyl)-3,3-difluorocyclobutane-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1363382-41-5
- Purity/Analytical Methods: >99.0%
1363382-41-5 / 3,3-difluoro-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutane-1-carboxylic acid
Basic Information
CAS
1363382-41-5
Multi CAS
No
Molecular Formula
C11H17F2NO4
Molecular Weight
265.250000
Exact Mass
265.112564
SMILES
CC(C)(C)OC(=O)NCC1(CC(C1)(F)F)C(=O)O
InChI
InChI=1S/C11H17F2NO4/c1-9(2,3)18-8(17)14-6-10(7(15)16)4-11(12,13)5-10/h4-6H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
JLNGYRXKVKIZNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.49
TPSA
75.63
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
1.4
Consensus LogP
1.73
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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