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CAS 394248-99-8 1-Piperazinecarboxylic acid, 4-(2-methoxy-4-nitroph molecular structure lightbox
CAS RN: 394248-99-8

1-Piperazinecarboxylic acid, 4-(2-methoxy-4-nitroph

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS394248-99-8
  • Purity/Analytical Methods: >99.0%
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394248-99-8 / tert-butyl 4-(2-methoxy-4-nitrophenyl)piperazine-1-carboxylate

Standard CAS: 394248-99-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
394248-99-8
Multi CAS
No
Molecular Formula
C16H23N3O5
Molecular Weight
337.370000
Exact Mass
337.163771
InChI
InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-7-17(8-10-18)13-6-5-12(19(21)22)11-14(13)23-4/h5-6,11H,7-10H2,1-4H3
InChIKey
SHQUZHHOMYZIGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
89.67
TPSA
85.15

LogP / Solubility

WLOGP
2.66
MLOGP
2.36
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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