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CAS 763109-79-1 2-(THIOPHEN-2-YL)-3-(4-BOC-PIPERAZIN-1-YL)ACETIC ACID molecular structure lightbox
CAS RN: 763109-79-1

2-(THIOPHEN-2-YL)-3-(4-BOC-PIPERAZIN-1-YL)ACETIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250415 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS763109-79-1
  • Purity/Analytical Methods: >99.0%
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763109-79-1 / 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-thiophen-2-ylacetic acid

Standard CAS: 763109-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
763109-79-1
Multi CAS
No
Molecular Formula
C15H22N2O4S
Molecular Weight
326.400000
Exact Mass
326.130028
InChI
InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)
InChIKey
KWTSCMYQUNEKPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.08
TPSA
70.08

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
-0.4
Consensus LogP
1.39
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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