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CAS 143468-96-6 2-Carbethoxy-3-(2-thienyl)propanoic acid molecular structure lightbox
CAS RN: 143468-96-6

2-Carbethoxy-3-(2-thienyl)propanoic acid

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  • Product code: starshine_CAS143468-96-6
  • Purity/Analytical Methods: >99.0%
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143468-96-6 / 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid

Standard CAS: 143468-96-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
143468-96-6
Multi CAS
No
Molecular Formula
C10H12O4S
Molecular Weight
228.270000
Exact Mass
228.045630
SMILES
CCOC(=O)C(CC1=CC=CS1)C(=O)O
InChI
InChI=1S/C10H12O4S/c1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)
InChIKey
PMJNEQWWZRSFCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.78
TPSA
63.6

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.9
Consensus LogP
1.61
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315: Causes skin irritation [Warning Skin corrosion/irritation] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, and P501

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