![CAS 454709-96-7 Carbamic acid, [(2R)-2-(methylamino)propyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/454709-96-7.gif)
CAS RN: 454709-96-7
Carbamic acid, [(2R)-2-(methylamino)propyl]-, 1,1-dimethylethyl ester (9CI)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251021 | 100mg / 250mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS454709-96-7
- Purity/Analytical Methods: >99.0%
454709-96-7 / tert-butyl N-[(2R)-2-(methylamino)propyl]carbamate
Basic Information
CAS
454709-96-7
Multi CAS
Yes
Molecular Formula
C9H20N2O2
Molecular Weight
188.270000
Exact Mass
188.152478
InChI
InChI=1S/C9H20N2O2/c1-7(10-5)6-11-8(12)13-9(2,3)4/h7,10H,6H2,1-5H3,(H,11,12)/t7-/m1/s1
InChIKey
FIOWXOCWQZXDSB-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.76
TPSA
50.36
LogP / Solubility
WLOGP
1.12
MLOGP
0.98
XLogP3
0.9
Consensus LogP
1
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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