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CAS 1023919-68-7 [1-(3-METHYL-BENZYL)-3-OXO-PIPERAZIN-2-YL]-ACETIC ACID molecular structure lightbox
CAS RN: 1023919-68-7

[1-(3-METHYL-BENZYL)-3-OXO-PIPERAZIN-2-YL]-ACETIC ACID

  • Product code: SSC-003673
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1023919-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1023919-68-7 / 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

[1-(3-methylbenzyl)-3-oxo-2-piperazinyl]acetic acid | 2-[1-(3-METHYLBENZYL)-3-OXO-2-PIPERAZINYL]-ACETIC ACID | MFCD05870475

Standard CAS: 1023919-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1023919-68-7
Multi CAS
No
Molecular Formula
C14H18N2O3
Molecular Weight
262.300000
Exact Mass
262.131742
SMILES
CC1=CC(=CC=C1)CN2CCNC(=O)C2CC(=O)O
InChI
InChI=1S/C14H18N2O3/c1-10-3-2-4-11(7-10)9-16-6-5-15-14(19)12(16)8-13(17)18/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKey
SNRZZMQDPXZXDN-UHFFFAOYSA-N
Synonyms
[1-(3-methylbenzyl)-3-oxo-2-piperazinyl]acetic acid 2-[1-(3-METHYLBENZYL)-3-OXO-2-PIPERAZINYL]-ACETIC ACID MFCD05870475 CHEMBL572665 2-[1-[(3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.64
TPSA
69.64

LogP / Solubility

WLOGP
0.77
MLOGP
0.69
XLogP3
-1.5
Consensus LogP
-0.01
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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