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CAS 102871-67-0 2,5,7-TRIMETHYLQUINOLINE molecular structure lightbox
CAS RN: 102871-67-0

2,5,7-TRIMETHYLQUINOLINE

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Batchno.20250415 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102871-67-0
  • Purity/Analytical Methods: >99.0%
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102871-67-0 / 2,5,7-trimethylquinoline

2,5,7-Trimethylquinoline | DTXSID30588927 | RefChem:247056

Standard CAS: 102871-67-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102871-67-0
Multi CAS
No
Molecular Formula
C12H13N
Molecular Weight
171.240000
Exact Mass
171.104799
SMILES
CC1=NC2=CC(=CC(=C2C=C1)C)C
InChI
InChI=1S/C12H13N/c1-8-6-9(2)11-5-4-10(3)13-12(11)7-8/h4-7H,1-3H3
InChIKey
KUDYKIJCJSRIBX-UHFFFAOYSA-N
Synonyms
2,5,7-Trimethylquinoline DTXSID30588927 RefChem:247056 DTXCID30539691 2,5,7-Trimethylquinoline AldrichCPR

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.25
H-bond acceptors
1
Molar refractivity
55.95
TPSA
12.89

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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