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CAS 7431-25-6 3-Hydroxy-3-methyl-2-butanone Oxime molecular structure lightbox
CAS RN: 7431-25-6

3-Hydroxy-3-methyl-2-butanone Oxime

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260108 1g In stock Inquiry
Batchno.20260217 25g In stock Inquiry
Batchno.20251114 25g In stock Shanghai Inquiry
Batchno.20260424 5g In stock Inquiry
Batchno.20250424 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTH0472
  • Purity/Analytical Methods: >98.0%(GC)
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7431-25-6 / 3-hydroxyimino-2-methylbutan-2-ol

Standard CAS: 7431-25-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7431-25-6
Multi CAS
Yes
Molecular Formula
C5H11NO2
Molecular Weight
117.150000
Exact Mass
117.078979
InChI
InChI=1S/C5H11NO2/c1-4(6-8)5(2,3)7/h7-8H,1-3H3
InChIKey
QKLLBCGVADVPKD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
31.19
TPSA
52.82

LogP / Solubility

WLOGP
0.61
MLOGP
0.52
XLogP3
0.1
Consensus LogP
0.41
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.05
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)
-3

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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