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CAS 3040-34-4 3-hydroxy-3-methyl-1H-indol-2-one molecular structure lightbox
CAS RN: 3040-34-4

3-hydroxy-3-methyl-1H-indol-2-one

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS3040-34-4
  • Purity/Analytical Methods: >99.0%
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3040-34-4 / 3-hydroxy-3-methyl-1H-indol-2-one

Standard CAS: 3040-34-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3040-34-4
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11)
InChIKey
XCHBYBKNFIOSBB-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.64
TPSA
49.33

LogP / Solubility

WLOGP
0.85
MLOGP
0.74
XLogP3
0.4
Consensus LogP
0.66
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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