![CAS 387845-50-3 Carbamic acid, [1-(cyanomethyl)cyclopropyl]-, 1,1-dimethylethyl ester (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/387845-50-3.gif)
CAS RN: 387845-50-3
Carbamic acid, [1-(cyanomethyl)cyclopropyl]-, 1,1-dimethylethyl ester (9CI)
- Product code: SSC-146405
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
387845-50-3 / tert-butyl N-[1-(cyanomethyl)cyclopropyl]carbamate
Basic Information
CAS
387845-50-3
Multi CAS
No
Molecular Formula
C10H16N2O2
Molecular Weight
196.250000
Exact Mass
196.121178
InChI
InChI=1S/C10H16N2O2/c1-9(2,3)14-8(13)12-10(4-5-10)6-7-11/h4-6H2,1-3H3,(H,12,13)
InChIKey
HEILYIARKHMAGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.56
TPSA
62.12
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
1.5
Consensus LogP
1.73
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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