CAS RN: 1462-52-8
3-(Dodecylthio)propionic Acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTD3814
- Purity/Analytical Methods: >90.0%(GC)
1462-52-8 / 3-dodecylsulfanylpropanoic acid
Basic Information
CAS
1462-52-8
Multi CAS
No
Molecular Formula
C15H30O2S
Molecular Weight
274.500000
Exact Mass
274.196651
SMILES
CCCCCCCCCCCCSCCC(=O)O
InChI
InChI=1S/C15H30O2S/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-15(16)17/h2-14H2,1H3,(H,16,17)
InChIKey
VKLOPQHLJNFYKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.93
Rotatable bonds
14
H-bond acceptors
2
H-bond donors
1
Molar refractivity
81.42
TPSA
37.3
LogP / Solubility
WLOGP
5.12
MLOGP
4.51
XLogP3
6
Consensus LogP
5.21
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.37
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)
-0.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501
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