[email protected]
CAS 171820-04-5 4,6-Di(4-carboxyphenyl)pyrimidine molecular structure lightbox
CAS RN: 171820-04-5

4,6-Di(4-carboxyphenyl)pyrimidine

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260305 100mg In stock Shanghai Inquiry
Batchno.20250820 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20250529 250mg In stock Shanghai Inquiry
Batchno.20260124 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: LIND887425
GET A QUOTE

171820-04-5 / 4-[5-(4-carboxyphenyl)-3-pyridinyl]benzoic acid

Standard CAS: 171820-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171820-04-5
Multi CAS
No
Molecular Formula
C19H13NO4
Molecular Weight
319.300000
Exact Mass
319.084458
SMILES
C1=CC(=CC=C1C2=CC(=CN=C2)C3=CC=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C19H13NO4/c21-18(22)14-5-1-12(2-6-14)16-9-17(11-20-10-16)13-3-7-15(8-4-13)19(23)24/h1-11H,(H,21,22)(H,23,24)
InChIKey
NAHCDCCKLFXYIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.03
TPSA
87.49

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.2
Consensus LogP
3.46
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly 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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us