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CAS 500371-01-7 4H-Pyran-2-carboxaldehyde, 4-oxo-3-(phenylmethoxy)- molecular structure lightbox
CAS RN: 500371-01-7

4H-Pyran-2-carboxaldehyde, 4-oxo-3-(phenylmethoxy)-

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251205 100mg In stock Shanghai Inquiry
Batchno.20250106 10g In stock Shanghai Inquiry
Batchno.20251223 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250308 250mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250921 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: LINH926830
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500371-01-7 / 4-oxo-3-phenylmethoxypyran-2-carbaldehyde

Standard CAS: 500371-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
500371-01-7
Multi CAS
No
Molecular Formula
C13H10O4
Molecular Weight
230.220000
Exact Mass
230.057909
InChI
InChI=1S/C13H10O4/c14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
JBIHUDRUDVZFPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
61.14
TPSA
56.51

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
1.5
Consensus LogP
1.77
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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