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CAS 1006047-45-5 4-Thiazolecarbonitrile, 5-chloro- molecular structure lightbox
CAS RN: 1006047-45-5

4-Thiazolecarbonitrile, 5-chloro-

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Batchno.20250312 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1006047-45-5
  • Purity/Analytical Methods: >99.0%
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1006047-45-5 / 5-chloro-1,3-thiazole-4-carbonitrile

5-chloro-4-Thiazolecarbonitrile | 5-chloro-1,3-thiazole-4-carbonitrile | DTXSID401304627

Standard CAS: 1006047-45-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1006047-45-5
Multi CAS
No
Molecular Formula
C4HClN2S
Molecular Weight
144.580000
Exact Mass
143.954897
SMILES
C1=NC(=C(S1)Cl)C#N
InChI
InChI=1S/C4HClN2S/c5-4-3(1-6)7-2-8-4/h2H
InChIKey
DYCZOLKTTZYKLA-UHFFFAOYSA-N
Synonyms
5-chloro-4-Thiazolecarbonitrile 5-chloro-1,3-thiazole-4-carbonitrile DTXSID401304627 RefChem:534811 DTXCID001734636

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
3
Molar refractivity
31.84
TPSA
36.68

LogP / Solubility

WLOGP
1.67
MLOGP
1.46
XLogP3
2
Consensus LogP
1.71
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-2.42

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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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