CAS RN: 18523-48-3
Azidoacetic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTA3079
- Purity/Analytical Methods: >97.0%(GC)
18523-48-3 / 2-azidoacetic acid
Basic Information
CAS
18523-48-3
Multi CAS
No
Molecular Formula
C2H3N3O2
Molecular Weight
101.060000
Exact Mass
101.022526
SMILES
C(C(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C2H3N3O2/c3-5-4-1-2(6)7/h1H2,(H,6,7)
InChIKey
PPXUUPXQWDQNGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
21.65
TPSA
86.06
LogP / Solubility
WLOGP
0.38
MLOGP
0.32
XLogP3
0.9
Consensus LogP
0.53
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-3.07
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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