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CAS 1204810-99-0 3-Bromo-4-chloro-6-trifluoromethylquinoline molecular structure lightbox
CAS RN: 1204810-99-0

3-Bromo-4-chloro-6-trifluoromethylquinoline

  • Product code: SSC-021506
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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: ＞95%
  • 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 1204810-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1204810-99-0 / 3-bromo-4-chloro-6-(trifluoromethyl)quinoline

6-bromo-4-chloro-2-(trifluoromethyl)quinoline | DTXSID30381076 | RefChem:307532

Standard CAS: 1204810-99-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1204810-99-0
Multi CAS
Yes
Molecular Formula
C10H4BrClF3N
Molecular Weight
310.500000
Exact Mass
308.916770
SMILES
C1=CC2=NC=C(C(=C2C=C1C(F)(F)F)Cl)Br
InChI
InChI=1S/C10H4BrClF3N/c11-7-4-16-8-2-1-5(10(13,14)15)3-6(8)9(7)12/h1-4H
InChIKey
BNOPQFZALQIKEY-UHFFFAOYSA-N
Synonyms
6-bromo-4-chloro-2-(trifluoromethyl)quinoline DTXSID30381076 RefChem:307532 DTXCID50332101 MFCD00153073

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
59.45
TPSA
12.89

LogP / Solubility

WLOGP
4.67
MLOGP
4.12
XLogP3
4.4
Consensus LogP
4.4
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.3

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)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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