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CAS 1129-69-7 2-Hexylpyridine molecular structure lightbox
CAS RN: 1129-69-7

2-Hexylpyridine

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Batchno.20250808 250mg / 1g Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS1129-69-7
  • Purity/Analytical Methods: >99.0%
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1129-69-7 / 2-hexylpyridine

2-Hexylpyridine | Pyridine, 2-hexyl- | 2-(n-Hexyl)pyridine

Standard CAS: 1129-69-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1129-69-7
Multi CAS
No
Molecular Formula
C11H17N
Molecular Weight
163.260000
Exact Mass
163.136100
SMILES
CCCCCCC1=CC=CC=N1
InChI
InChI=1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
InChIKey
NZLJDTKLZIMONR-UHFFFAOYSA-N
Synonyms
2-Hexylpyridine Pyridine, 2-hexyl- 2-(n-Hexyl)pyridine EINECS 214-454-4 BRN 0114710

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
1
Molar refractivity
52.08
TPSA
12.89

LogP / Solubility

WLOGP
3.2
MLOGP
2.82
XLogP3
3.4
Consensus LogP
3.14
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-1.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (96.9%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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