CAS RN: 3717-28-0
2-Chlorobenzaldehyde oxime
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS3717-28-0
- Purity/Analytical Methods: >99.0%
3717-28-0 / N-[(2-chlorophenyl)methylidene]hydroxylamine
Basic Information
CAS
3717-28-0
Multi CAS
Yes
Molecular Formula
C7H6CLNO
Molecular Weight
155.580000
Exact Mass
155.013792
InChI
InChI=1S/C7H6ClNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H/b9-5+
InChIKey
FZIVKDWRLLMSEJ-WEVVVXLNSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.83
TPSA
32.59
LogP / Solubility
WLOGP
2.15
MLOGP
1.88
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-2.14
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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