CAS RN: 17447-60-8
2-Vinylcyclopropane-1,1-dicarboxylic acid dimethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250220 | 100mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS17447-60-8
- Purity/Analytical Methods: >99.0%
17447-60-8 / dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
Basic Information
CAS
17447-60-8
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
SMILES
COC(=O)C1(CC1C=C)C(=O)OC
InChI
InChI=1S/C9H12O4/c1-4-6-5-9(6,7(10)12-2)8(11)13-3/h4,6H,1,5H2,2-3H3
InChIKey
BTHUKAQVHWDTAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
44.77
TPSA
52.6
LogP / Solubility
WLOGP
0.52
MLOGP
0.46
XLogP3
1
Consensus LogP
0.66
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-3.47
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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