CAS RN: 141779-77-3
9-Azidononanoic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS141779-77-3
- Purity/Analytical Methods: >99.0%
141779-77-3 / 9-azidononanoic acid
Basic Information
CAS
141779-77-3
Multi CAS
No
Molecular Formula
C9H17N3O2
Molecular Weight
199.250000
Exact Mass
199.132077
SMILES
C(CCCCN=[N+]=[N-])CCCC(=O)O
InChI
InChI=1S/C9H17N3O2/c10-12-11-8-6-4-2-1-3-5-7-9(13)14/h1-8H2,(H,13,14)
InChIKey
CDKGQZWXTZZOCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.89
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.97
TPSA
86.06
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.62
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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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