CAS RN: 15869-85-9
5-Methylnonane
Product Availability
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2 package records1 with current stock1 grade group
- Product code: ICTM0284
- Purity/Analytical Methods: >98.0%(GC)
15869-85-9 / 5-methylnonane
Basic Information
CAS
15869-85-9
Multi CAS
No
Molecular Formula
C10H22
Molecular Weight
142.280000
Exact Mass
142.172151
SMILES
CCCCC(C)CCCC
InChI
InChI=1S/C10H22/c1-4-6-8-10(3)9-7-5-2/h10H,4-9H2,1-3H3
InChIKey
TYSIILFJZXHVPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
6
Molar refractivity
48.21
TPSA
0.0000
LogP / Solubility
WLOGP
4
MLOGP
3.52
XLogP3
5.3
Consensus LogP
4.27
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.75
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)
Flammable
Health Hazard
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H304 (14.3%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501
