CAS RN: 167845-56-9
Carbamic acid, (4-amino-2-butenyl)-, 1,1-dimethylethyl ester, (Z)- (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.20260113 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS167845-56-9
- Purity/Analytical Methods: >99.0%
167845-56-9 / tert-butyl N-[(Z)-4-aminobut-2-enyl]carbamate
Basic Information
CAS
167845-56-9
Multi CAS
No
Molecular Formula
C9H18N2O2
Molecular Weight
186.250000
Exact Mass
186.136828
SMILES
CC(C)(C)OC(=O)NC/C=C\CN
InChI
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5H,6-7,10H2,1-3H3,(H,11,12)/b5-4-
InChIKey
BWNIUPOJWUXWMX-PLNGDYQASA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.43
TPSA
64.35
LogP / Solubility
WLOGP
1.03
MLOGP
0.9
XLogP3
0.3
Consensus LogP
0.74
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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