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CAS 17503-31-0 ethyl 3-amino-2-methyl-3-thioxopropanoate(WXC09253) molecular structure lightbox
CAS RN: 17503-31-0

ethyl 3-amino-2-methyl-3-thioxopropanoate(WXC09253)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250120 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS17503-31-0
  • Purity/Analytical Methods: >99.0%
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17503-31-0 / ethyl 3-amino-2-methyl-3-sulfanylidenepropanoate

Standard CAS: 17503-31-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17503-31-0
Multi CAS
No
Molecular Formula
C6H11NO2S
Molecular Weight
161.220000
Exact Mass
161.051050
SMILES
CCOC(=O)C(C)C(=S)N
InChI
InChI=1S/C6H11NO2S/c1-3-9-6(8)4(2)5(7)10/h4H,3H2,1-2H3,(H2,7,10)
InChIKey
LSQDXOUJTRKJEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.58
TPSA
52.32

LogP / Solubility

WLOGP
0.47
MLOGP
0.41
XLogP3
0.7
Consensus LogP
0.53
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.37

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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