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CAS 108097-02-5 2-METHYL-4,7,8-TRICHLOROQUINOLINE molecular structure lightbox
CAS RN: 108097-02-5

2-METHYL-4,7,8-TRICHLOROQUINOLINE

  • Product code: SSC-009361
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 108097-02-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

108097-02-5 / 4,7,8-trichloro-2-methylquinoline

4,7,8-TRICHLORO-2-METHYLQUINOLINE | DTXSID00588898 | RefChem:286009

Standard CAS: 108097-02-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108097-02-5
Multi CAS
No
Molecular Formula
C10H6Cl3N
Molecular Weight
246.500000
Exact Mass
244.956582
SMILES
CC1=CC(=C2C=CC(=C(C2=N1)Cl)Cl)Cl
InChI
InChI=1S/C10H6Cl3N/c1-5-4-8(12)6-2-3-7(11)9(13)10(6)14-5/h2-4H,1H3
InChIKey
YWSNYNKOWMWXRR-UHFFFAOYSA-N
Synonyms
4,7,8-TRICHLORO-2-METHYLQUINOLINE DTXSID00588898 RefChem:286009 DTXCID40539662 2-Methyl-4,7,8-trichloroquinoline

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
61.51
TPSA
12.89

LogP / Solubility

WLOGP
4.5
MLOGP
3.97
XLogP3
4.5
Consensus LogP
4.32
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03

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)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501

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