CAS RN: 1173019-08-3
Ethyl Propargylate-13C3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260216 | 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1173019-08-3
- Purity/Analytical Methods: >99.0%
1173019-08-3 / ethyl (1,2,3-13C3)prop-2-ynoate
DTXSID40745948 | Ethyl (~13~C_3_)prop-2-ynoate | RefChem:341857
Basic Information
CAS
1173019-08-3
Multi CAS
No
Molecular Formula
C5H6O2
Molecular Weight
101.080000
Exact Mass
101.046844
SMILES
CCO[13C](=O)[13C]#[13CH]
InChI
InChI=1S/C5H6O2/c1-3-5(6)7-4-2/h1H,4H2,2H3/i1+1,3+1,5+1
InChIKey
FMVJYQGSRWVMQV-CGANOEODSA-N
Synonyms
DTXSID40745948
Ethyl (~13~C_3_)prop-2-ynoate
RefChem:341857
DTXCID30696692
Ethyl Propargylate-13C3
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
25.47
TPSA
26.3
LogP / Solubility
WLOGP
0.18
MLOGP
0.15
XLogP3
1
Consensus LogP
0.44
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
Class (SILICOS-IT)
Very 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)
-3.19
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
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
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