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CAS 31301-31-2 1,10-Phenanthroline-4,7-dicarboxylic acid molecular structure lightbox
CAS RN: 31301-31-2

1,10-Phenanthroline-4,7-dicarboxylic acid

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 100mg In stock Shanghai Inquiry
Batchno.20260324 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20260506 250mg In stock Shanghai Inquiry
Batchno.20250725 5g Out of stock Inquiry
  • Product code: LINP888126
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31301-31-2 / 1,10-phenanthroline-4,7-dicarboxylic acid

Standard CAS: 31301-31-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31301-31-2
Multi CAS
Yes
Molecular Formula
C14H8N2O4
Molecular Weight
268.220000
Exact Mass
268.048407
InChI
InChI=1S/C14H8N2O4/c17-13(18)9-3-5-15-11-7(9)1-2-8-10(14(19)20)4-6-16-12(8)11/h1-6H,(H,17,18)(H,19,20)
InChIKey
MBOIBXSDCWRKJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.96
TPSA
100.38

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
1.5
Consensus LogP
1.87
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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