CAS RN: 96992-71-1
(E)-O-(3-CHLORO-2-PROPENYL)HYDROXYLAMINE HYDROCHLORIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS96992-71-1
- Purity/Analytical Methods: >99.0%
96992-71-1 / O-(3-chloroprop-2-enyl)hydroxylamine;hydrochloride
Basic Information
CAS
96992-71-1
Multi CAS
Yes
Molecular Formula
C3H7CL2NO
Molecular Weight
144.000000
Exact Mass
142.990469
InChI
InChI=1S/C3H6ClNO.ClH/c4-2-1-3-6-5;/h1-2H,3,5H2;1H/b2-1+;
InChIKey
GZDAGPDHXQKVHK-TYYBGVCCSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.38
TPSA
35.25
LogP / Solubility
WLOGP
1.05
MLOGP
0.92
XLogP3
1.05
Consensus LogP
1.01
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.71
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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