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CAS 1593552-66-9 7-BroMo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine molecular structure lightbox
CAS RN: 1593552-66-9

7-BroMo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine

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Batchno.20250117 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1593552-66-9
  • Purity/Analytical Methods: >99.0%
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1593552-66-9 / 7-bromo-2,3-dihydro-1H-pyrido[2,3-b][1,4]thiazine

Standard CAS: 1593552-66-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1593552-66-9
Multi CAS
No
Molecular Formula
C7H7BrN2S
Molecular Weight
231.120000
Exact Mass
229.951330
SMILES
C1CSC2=C(N1)C=C(C=N2)Br
InChI
InChI=1S/C7H7BrN2S/c8-5-3-6-7(10-4-5)11-2-1-9-6/h3-4,9H,1-2H2
InChIKey
VNAPXIGWTYUSTL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.29
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.15
TPSA
24.92

LogP / Solubility

WLOGP
2.36
MLOGP
2.08
XLogP3
2.1
Consensus LogP
2.18
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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