CAS RN: 1070879-60-5
4-BROMO-2,6,8-TRIMETHYLQUINOLINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1070879-60-5
- Purity/Analytical Methods: >99.0%
1070879-60-5 / 4-bromo-2,6,8-trimethylquinoline
4-Bromo-2,6,8-trimethylquinoline | MFCD11505145 | 4-bromo-2, 6, 8-trimethylquinoline
Basic Information
CAS
1070879-60-5
Multi CAS
No
Molecular Formula
C12H12BrN
Molecular Weight
250.130000
Exact Mass
249.015310
SMILES
CC1=CC(=C2C(=C1)C(=CC(=N2)C)Br)C
InChI
InChI=1S/C12H12BrN/c1-7-4-8(2)12-10(5-7)11(13)6-9(3)14-12/h4-6H,1-3H3
InChIKey
ZLLFZRRHKAPRNV-UHFFFAOYSA-N
Synonyms
4-Bromo-2,6,8-trimethylquinoline
MFCD11505145
4-bromo-2, 6, 8-trimethylquinoline
DTXSID70653709
WLZ3945
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.25
H-bond acceptors
1
Molar refractivity
63.65
TPSA
12.89
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
4
Consensus LogP
3.79
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
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)
-1.46
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]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P405, and P501
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