CAS RN: 57-71-6
Diacetyl Monoxime
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTB0683
- Purity/Analytical Methods: >98.0%(GC)
57-71-6 / 3-hydroxyiminobutan-2-one
Basic Information
CAS
57-71-6
Multi CAS
Yes
Molecular Formula
C4H7NO2
Molecular Weight
101.100000
Exact Mass
101.047678
InChI
InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3
InChIKey
FSEUPUDHEBLWJY-UHFFFAOYSA-N
Physical Properties
Melting Point
171 to 172 °F (NTP, 1992)
Boiling Point
365 to 367 °F at 760 mmHg (NTP, 1992)
Physical Description
2-oxime 2,3-butanedione is a cream-colored powder. (NTP, 1992)
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
25.58
TPSA
49.66
LogP / Solubility
WLOGP
0.43
MLOGP
0.36
XLogP3
0.4
Consensus LogP
0.4
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very 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)
-3.03
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
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