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CAS 155796-08-0 5-OXOTETRAHYDROPYRROLO[2,1-B][1,3]THIAZOLE-7A(5H)-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 155796-08-0

5-OXOTETRAHYDROPYRROLO[2,1-B][1,3]THIAZOLE-7A(5H)-CARBOXYLIC ACID

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Batchno.20250712 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS155796-08-0
  • Purity/Analytical Methods: >99.0%
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155796-08-0 / 5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylic acid

Standard CAS: 155796-08-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
155796-08-0
Multi CAS
No
Molecular Formula
C7H9NO3S
Molecular Weight
187.220000
Exact Mass
187.030314
SMILES
C1CC2(N(C1=O)CCS2)C(=O)O
InChI
InChI=1S/C7H9NO3S/c9-5-1-2-7(6(10)11)8(5)3-4-12-7/h1-4H2,(H,10,11)
InChIKey
KUQNZOVOMLCCNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.77
TPSA
57.61

LogP / Solubility

WLOGP
0.14
MLOGP
0.12
XLogP3
-0.2
Consensus LogP
0.02
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
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)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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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