CAS RN: 72447-43-9
DECANE-1,10-DICARBOXYLIC ACID DIAMMONIUM SALT
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS72447-43-9
- Purity/Analytical Methods: >99.0%
72447-43-9 / azane;dodecanedioic acid
Basic Information
CAS
72447-43-9
Multi CAS
Yes
Molecular Formula
C12H25NO4
Molecular Weight
247.330000
Exact Mass
247.178358
InChI
InChI=1S/C12H22O4.H3N/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;/h1-10H2,(H,13,14)(H,15,16);1H3
InChIKey
AGVBUFRTWKTYON-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
11
H-bond acceptors
3
H-bond donors
3
Molar refractivity
66.46
TPSA
109.6
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
3.22
Consensus LogP
3.09
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.26
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)
-1.94
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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![CAS 72448-25-0 (1R,2R,5S)-rel-3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/72448-25-0.gif)
