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CAS 101012-16-2 5-CHLORO-THIAZOLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 101012-16-2

5-CHLORO-THIAZOLE-2-CARBOXYLIC ACID

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  • Product code: starshine_CAS101012-16-2
  • Purity/Analytical Methods: >99.0%
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101012-16-2 / 5-chloro-1,3-thiazole-2-carboxylic acid

5-CHLORO-1,3-THIAZOLE-2-CARBOXYLIC ACID | DTXSID50701631 | RefChem:302180

Standard CAS: 101012-16-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101012-16-2
Multi CAS
No
Molecular Formula
C4H2ClNO2S
Molecular Weight
163.580000
Exact Mass
162.949477
SMILES
C1=C(SC(=N1)C(=O)O)Cl
InChI
InChI=1S/C4H2ClNO2S/c5-2-1-6-3(9-2)4(7)8/h1H,(H,7,8)
InChIKey
JZFTYFVKMBSMFP-UHFFFAOYSA-N
Synonyms
5-CHLORO-1,3-THIAZOLE-2-CARBOXYLIC ACID DTXSID50701631 RefChem:302180 DTXCID30652379 834-054-9

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.08
TPSA
50.19

LogP / Solubility

WLOGP
1.49
MLOGP
1.31
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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