CAS RN: 152922-86-6
(1-(Cyanomethyl)cyclopropyl)methyl Methanesulfonate
- Product code: SSC-062572
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 | Shenzhen | Inquiry |
152922-86-6 / [1-(cyanomethyl)cyclopropyl]methyl methanesulfonate
Basic Information
CAS
152922-86-6
Multi CAS
No
Molecular Formula
C7H11NO3S
Molecular Weight
189.230000
Exact Mass
189.045964
SMILES
CS(=O)(=O)OCC1(CC1)CC#N
InChI
InChI=1S/C7H11NO3S/c1-12(9,10)11-6-7(2-3-7)4-5-8/h2-4,6H2,1H3
InChIKey
LERZZSUXLRUMNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
42.69
TPSA
67.16
LogP / Solubility
WLOGP
0.66
MLOGP
0.58
XLogP3
-0.1
Consensus LogP
0.38
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.41
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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