CAS RN: 146724-82-5
NOC-5
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS146724-82-5
- Purity/Analytical Methods: >99.0%
146724-82-5 / (Z)-[3-aminopropyl(propan-2-yl)amino]-hydroxyimino-oxidoazanium
Basic Information
CAS
146724-82-5
Multi CAS
No
Molecular Formula
C6H16N4O2
Molecular Weight
176.220000
Exact Mass
176.127326
SMILES
CC(C)N(CCCN)/[N+](=N/O)/[O-]
InChI
InChI=1S/C6H16N4O2/c1-6(2)9(5-3-4-7)10(12)8-11/h6,11H,3-5,7H2,1-2H3/b10-8-
InChIKey
MTIRIKBRVALRPJ-NTMALXAHSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.36
TPSA
87.92
LogP / Solubility
WLOGP
0.31
MLOGP
0.27
XLogP3
0.7
Consensus LogP
0.43
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.57
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.4%): 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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