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CAS 1261268-85-2 2-(4-DiphenylMethyl-1-piperazinyl)ethyl Acetoacetate Oxalate molecular structure lightbox
CAS RN: 1261268-85-2

2-(4-DiphenylMethyl-1-piperazinyl)ethyl Acetoacetate Oxalate

  • Product code: SSC-032419
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g, 25g, 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 7
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1261268-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
10g ≥95% 5 In Stock Beijing Inquiry
25g ≥95% 5 In Stock Beijing Inquiry
100g ≥95% 5 In Stock Hong Kong Inquiry

1261268-85-2 / 2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate;oxalic acid

Standard CAS: 1261268-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261268-85-2
Multi CAS
No
Molecular Formula
C25H30N2O7
Molecular Weight
470.500000
Exact Mass
470.205301
SMILES
CC(=O)CC(=O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O
InChI
InChI=1S/C23H28N2O3.C2H2O4/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21;3-1(4)2(5)6/h2-11,23H,12-18H2,1H3;(H,3,4)(H,5,6)
InChIKey
VGYLHXBAEHXIPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
124.27
TPSA
124.45

LogP / Solubility

WLOGP
2.07
MLOGP
1.86
XLogP3
2.07
Consensus LogP
2
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

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

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