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CAS 1547445-11-3 2-BroMo-4,5,6,7-tetrahydro-benzothiazole-6-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 1547445-11-3

2-BroMo-4,5,6,7-tetrahydro-benzothiazole-6-carboxylic acid ethyl ester

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260111 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1547445-11-3
  • Purity/Analytical Methods: >99.0%
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1547445-11-3 / ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

Standard CAS: 1547445-11-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1547445-11-3
Multi CAS
No
Molecular Formula
C10H12BrNO2S
Molecular Weight
290.180000
Exact Mass
288.977210
SMILES
CCOC(=O)C1CCC2=C(C1)SC(=N2)Br
InChI
InChI=1S/C10H12BrNO2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h6H,2-5H2,1H3
InChIKey
SIKMIRQRUUUIKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.96
TPSA
39.19

LogP / Solubility

WLOGP
2.57
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.58
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.66

Drug-likeness / Medicinal Chemistry

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