CAS RN: 1638759-66-6
1-(BOC-AMINOMETHYL)-3,3-DFLUOROCYCLOBUTANE-1-METHAMINE
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.20250525 | 100mg / 500mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1638759-66-6
- Purity/Analytical Methods: >99.0%
1638759-66-6 / tert-butyl N-[[1-(aminomethyl)-3,3-difluorocyclobutyl]methyl]carbamate
Basic Information
CAS
1638759-66-6
Multi CAS
No
Molecular Formula
C11H20F2N2O2
Molecular Weight
250.290000
Exact Mass
250.149284
SMILES
CC(C)(C)OC(=O)NCC1(CC(C1)(F)F)CN
InChI
InChI=1S/C11H20F2N2O2/c1-9(2,3)17-8(16)15-7-10(6-14)4-11(12,13)5-10/h4-7,14H2,1-3H3,(H,15,16)
InChIKey
JYPHQTHNCQRXCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.91
TPSA
64.35
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.3
Consensus LogP
1.62
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
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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