CAS RN: 2724-57-4
12-METHYLTRIDECANOIC ACID
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2724-57-4
- Purity/Analytical Methods: >99.0%
2724-57-4 / 12-methyltridecanoic acid
Basic Information
CAS
2724-57-4
Multi CAS
No
Molecular Formula
C14H28O2
Molecular Weight
228.370000
Exact Mass
228.208930
InChI
InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKey
YYVJAABUJYRQJO-UHFFFAOYSA-N
Physical Properties
Melting Point
53 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.93
Rotatable bonds
11
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.64
TPSA
37.3
LogP / Solubility
WLOGP
4.63
MLOGP
4.08
XLogP3
5
Consensus LogP
4.57
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.31
Class (SILICOS-IT)
Insoluble
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)
-0.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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