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CAS 18113-81-0 2-ethyl-5-Methylpyridine molecular structure lightbox
CAS RN: 18113-81-0

2-ethyl-5-Methylpyridine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18113-81-0
  • Purity/Analytical Methods: >99.0%
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18113-81-0 / 2-ethyl-5-methylpyridine

Standard CAS: 18113-81-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18113-81-0
Multi CAS
No
Molecular Formula
C8H11N
Molecular Weight
121.180000
Exact Mass
121.089149
SMILES
CCC1=NC=C(C=C1)C
InChI
InChI=1S/C8H11N/c1-3-8-5-4-7(2)6-9-8/h4-6H,3H2,1-2H3
InChIKey
COHDGTRFTKHYSJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.35
TPSA
12.89

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
2
Consensus LogP
1.89
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately 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
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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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