CAS RN: 186788-32-9
10-Azido-decanoic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS186788-32-9
- Purity/Analytical Methods: >99.0%
186788-32-9 / 10-azidodecanoic acid
Basic Information
CAS
186788-32-9
Multi CAS
No
Molecular Formula
C10H19N3O2
Molecular Weight
213.280000
Exact Mass
213.147727
SMILES
C(CCCCC(=O)O)CCCCN=[N+]=[N-]
InChI
InChI=1S/C10H19N3O2/c11-13-12-9-7-5-3-1-2-4-6-8-10(14)15/h1-9H2,(H,14,15)
InChIKey
LKQUZMZZOUGGHF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.58
TPSA
86.06
LogP / Solubility
WLOGP
3.5
MLOGP
3.08
XLogP3
3.9
Consensus LogP
3.49
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.15
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)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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