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CAS 130897-87-9 1,10-PHENANTHROLINE-4,7-DICARBOXALDEHYDE molecular structure lightbox
CAS RN: 130897-87-9

1,10-PHENANTHROLINE-4,7-DICARBOXALDEHYDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251004 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Hebei, Shandong Inquiry
  • Product code: LINP888125
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130897-87-9 / 1,10-phenanthroline-4,7-dicarbaldehyde

Standard CAS: 130897-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130897-87-9
Multi CAS
No
Molecular Formula
C14H8N2O2
Molecular Weight
236.220000
Exact Mass
236.058578
SMILES
C1=CC2=C(C=CN=C2C3=NC=CC(=C31)C=O)C=O
InChI
InChI=1S/C14H8N2O2/c17-7-9-3-5-15-13-11(9)1-2-12-10(8-18)4-6-16-14(12)13/h1-8H
InChIKey
HCJOBZLFARGFLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.82
TPSA
59.92

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
1.4
Consensus LogP
1.98
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.45

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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