CAS RN: 123-98-8
Azelaoyl Chloride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTA0562
- Purity/Analytical Methods: >98.0%(GC)(T)
123-98-8 / nonanedioyl dichloride
Basic Information
CAS
123-98-8
Multi CAS
No
Molecular Formula
C9H14Cl2O2
Molecular Weight
225.110000
Exact Mass
224.037085
SMILES
C(CCCC(=O)Cl)CCCC(=O)Cl
InChI
InChI=1S/C9H14Cl2O2/c10-8(12)6-4-2-1-3-5-7-9(11)13/h1-7H2
InChIKey
HGEVGSTXQGZPCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
54.04
TPSA
34.14
LogP / Solubility
WLOGP
3.25
MLOGP
2.86
XLogP3
3.5
Consensus LogP
3.2
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly 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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
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