CAS RN: 1217462-58-2
(S)-2-Azido-propionic acid cyclohexylaMMoniuM salt
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250120 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1217462-58-2
- Purity/Analytical Methods: >99.0%
1217462-58-2 / (2S)-2-azidopropanoic acid;cyclohexanamine
Basic Information
CAS
1217462-58-2
Multi CAS
No
Molecular Formula
C9H18N4O2
Molecular Weight
214.270000
Exact Mass
214.142976
SMILES
C[C@@H](C(=O)O)N=[N+]=[N-].C1CCC(CC1)N
InChI
InChI=1S/C6H13N.C3H5N3O2/c7-6-4-2-1-3-5-6;1-2(3(7)8)5-6-4/h6H,1-5,7H2;2H,1H3,(H,7,8)/t;2-/m.0/s1
InChIKey
CGKQKHCXMKZFEF-WNQIDUERSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.3
TPSA
112.08
LogP / Solubility
WLOGP
2.05
MLOGP
1.8
XLogP3
2.05
Consensus LogP
1.97
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.57
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
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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