![CAS 216659-47-1 Carbamic acid, [3-(dimethylamino)propyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/216659-47-1.gif)
CAS RN: 216659-47-1
Carbamic acid, [3-(dimethylamino)propyl]-, 1,1-dimethylethyl ester (9CI)
- Product code: SSC-103946
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
216659-47-1 / tert-butyl N-[3-(dimethylamino)propyl]carbamate
Basic Information
CAS
216659-47-1
Multi CAS
No
Molecular Formula
C10H22N2O2
Molecular Weight
202.290000
Exact Mass
202.168128
SMILES
CC(C)(C)OC(=O)NCCCN(C)C
InChI
InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)11-7-6-8-12(4)5/h6-8H2,1-5H3,(H,11,13)
InChIKey
GWQBFGSYKVYBTO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.41
TPSA
41.57
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.3
Consensus LogP
1.35
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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