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CAS 133659-14-0 5-CHLORO-4-METHOXYTHIOPHENE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 133659-14-0

5-CHLORO-4-METHOXYTHIOPHENE-3-CARBOXYLIC ACID

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260206 100mg Out of stock Inquiry
Batchno.20251025 1g Out of stock Inquiry
Batchno.20250613 250mg In stock Tianjin, Wuhan Inquiry
  • Product code: starshine_CAS133659-14-0
  • Purity/Analytical Methods: >99.0%
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133659-14-0 / 5-chloro-4-methoxythiophene-3-carboxylic acid

Standard CAS: 133659-14-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
133659-14-0
Multi CAS
No
Molecular Formula
C6H5ClO3S
Molecular Weight
192.620000
Exact Mass
191.964793
SMILES
COC1=C(SC=C1C(=O)O)Cl
InChI
InChI=1S/C6H5ClO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)
InChIKey
CEOFOUVVEMMYDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.84
TPSA
46.53

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.4

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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