CAS RN: 194032-35-4
TETRT-BUTYL3-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260310 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS194032-35-4
- Purity/Analytical Methods: >99.0%
194032-35-4 / 2,2,3,4-tetratert-butyl-3-methyl-1,4-diazepane-1-carboxylate
Basic Information
CAS
194032-35-4
Multi CAS
No
Molecular Formula
C23H45N2O2-
Molecular Weight
381.600000
Exact Mass
381.348104
SMILES
CC1(C(N(CCCN1C(C)(C)C)C(=O)[O-])(C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3
InChIKey
GDTFCUXOVITPHU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.96
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
112.68
TPSA
46.61
LogP / Solubility
WLOGP
4.77
MLOGP
4.22
XLogP3
4.6
Consensus LogP
4.53
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 194032-49-0 RaceMic tert-butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/194032-49-0.gif)
