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CAS 138597-36-1 3-hydroxy-2-(1-hydroxypropyl)-6-methyl-4H-pyran-4-one(WXC05747) molecular structure lightbox
CAS RN: 138597-36-1

3-hydroxy-2-(1-hydroxypropyl)-6-methyl-4H-pyran-4-one(WXC05747)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260511 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS138597-36-1
  • Purity/Analytical Methods: >99.0%
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138597-36-1 / 3-hydroxy-2-(1-hydroxypropyl)-6-methylpyran-4-one

Standard CAS: 138597-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138597-36-1
Multi CAS
No
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
SMILES
CCC(C1=C(C(=O)C=C(O1)C)O)O
InChI
InChI=1S/C9H12O4/c1-3-6(10)9-8(12)7(11)4-5(2)13-9/h4,6,10,12H,3H2,1-2H3
InChIKey
YFBPWWUGZZYXOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
46.63
TPSA
70.67

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
1
Consensus LogP
1.02
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.06

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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