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CAS 3008-43-3 3-METHYLCYCLOHEXANE-1,2-DIONE molecular structure lightbox
CAS RN: 3008-43-3

3-METHYLCYCLOHEXANE-1,2-DIONE

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260506 1g In stock Inquiry
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  • Product code: starshine_CAS3008-43-3
  • Purity/Analytical Methods: >99.0%
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3008-43-3 / 3-methylcyclohexane-1,2-dione

Standard CAS: 3008-43-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3008-43-3
Multi CAS
No
Molecular Formula
C7H10O2
Molecular Weight
126.150000
Exact Mass
126.068080
InChI
InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3
InChIKey
JDXJKLGWPNXSHL-UHFFFAOYSA-N

Physical Properties

Melting Point
64 - 65 °C
Boiling Point
69.00 to 72.00 °C. @ 1.00 mm Hg
Physical Description
Solid off white to light yellowish-brown powder with a burnt, sweet odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.71
H-bond acceptors
2
Molar refractivity
33.03
TPSA
34.14

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.5
Consensus LogP
0.75
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
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)
-2.82

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
2

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