[email protected]
CAS 252920-94-8 [1,1′-Biphenyl]-3-carboxylicacid,3′-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]aMino]ethyl]aMino]- molecular structure lightbox
CAS RN: 252920-94-8

[1,1′-Biphenyl]-3-carboxylicacid,3′-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]aMino]ethyl]aMino]-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250114 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS252920-94-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

252920-94-8 / 3-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid

Standard CAS: 252920-94-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
252920-94-8
Multi CAS
Yes
Molecular Formula
C23H23CLN2O3
Molecular Weight
410.900000
Exact Mass
410.139720
InChI
InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1
InChIKey
LLDXOPKUNJTIRF-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
116.61
TPSA
81.59

LogP / Solubility

WLOGP
4.44
MLOGP
3.93
XLogP3
1.8
Consensus LogP
3.39
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us