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CAS 40452-20-8 2-Phenanthrenecarboxylic acid molecular structure lightbox
CAS RN: 40452-20-8

2-Phenanthrenecarboxylic acid

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251204 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260410 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
Batchno.20250909 1g In stock Shanghai Inquiry
Batchno.20260203 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS40452-20-8
  • Purity/Analytical Methods: >99.0%
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40452-20-8 / phenanthrene-2-carboxylic acid

Standard CAS: 40452-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40452-20-8
Multi CAS
No
Molecular Formula
C15H10O2
Molecular Weight
222.240000
Exact Mass
222.068080
InChI
InChI=1S/C15H10O2/c16-15(17)12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)14/h1-9H,(H,16,17)
InChIKey
QTWYUOSZMIWHJV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
68.41
TPSA
37.3

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
4.5
Consensus LogP
3.81
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-1.45

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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