CAS RN: 1379690-01-3
3-Azido-D-alanine HCl
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1379690-01-3
- Purity/Analytical Methods: >99.0%
1379690-01-3 / (2R)-2-amino-3-azidopropanoic acid;hydrochloride
Basic Information
CAS
1379690-01-3
Multi CAS
No
Molecular Formula
C3H7ClN4O2
Molecular Weight
166.570000
Exact Mass
166.025753
SMILES
C([C@H](C(=O)O)N)N=[N+]=[N-].Cl
InChI
InChI=1S/C3H6N4O2.ClH/c4-2(3(8)9)1-6-7-5;/h2H,1,4H2,(H,8,9);1H/t2-;/m1./s1
InChIKey
MQDWRZHPCDDSJZ-HSHFZTNMSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
36.87
TPSA
112.08
LogP / Solubility
WLOGP
0.13
MLOGP
0.11
XLogP3
0.13
Consensus LogP
0.12
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-3.64
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
2
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