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CAS 1135213-57-8 2,3-DICHLORO-5,6,7,8-TETRAHYDROQUINOXALINE molecular structure lightbox
CAS RN: 1135213-57-8

2,3-DICHLORO-5,6,7,8-TETRAHYDROQUINOXALINE

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  • Product code: starshine_CAS1135213-57-8
  • Purity/Analytical Methods: >99.0%
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1135213-57-8 / 2,3-dichloro-5,6,7,8-tetrahydroquinoxaline

2,3-dichloro-5,6,7,8-tetrahydroquinoxaline | RefChem:442015 | 817-246-7

Standard CAS: 1135213-57-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1135213-57-8
Multi CAS
No
Molecular Formula
C8H8Cl2N2
Molecular Weight
203.070000
Exact Mass
202.006454
SMILES
C1CCC2=C(C1)N=C(C(=N2)Cl)Cl
InChI
InChI=1S/C8H8Cl2N2/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H2
InChIKey
CRLMOTHZSCQMCW-UHFFFAOYSA-N
Synonyms
2,3-dichloro-5,6,7,8-tetrahydroquinoxaline RefChem:442015 817-246-7 MFCD26407868 SCHEMBL16098783

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
2
Molar refractivity
48.69
TPSA
25.78

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.07

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] 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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