[email protected]
CAS 174605-64-2 L742001 hydrochloride molecular structure lightbox
CAS RN: 174605-64-2

L742001 hydrochloride

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250104 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS174605-64-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

174605-64-2 / (Z)-4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid;hydrochloride

Standard CAS: 174605-64-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174605-64-2
Multi CAS
No
Molecular Formula
C23H25Cl2NO4
Molecular Weight
450.400000
Exact Mass
449.116064
SMILES
C1CN(CCC1(CC2=CC=C(C=C2)Cl)C(=O)/C=C(/C(=O)O)\O)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C23H24ClNO4.ClH/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18;/h1-9,14,26H,10-13,15-16H2,(H,28,29);1H/b20-14-;
InChIKey
LMLNSXCRZNNZBT-VSOKSMTPSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.14
TPSA
77.84

LogP / Solubility

WLOGP
4.68
MLOGP
4.15
XLogP3
4.68
Consensus LogP
4.5
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14

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
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

Customers Also Viewed

Get In Touch

Contact Us