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CAS 865314-27-8 TERT-BUTYL 4-(3-BROMOBENZYL)PIPERAZINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 865314-27-8

TERT-BUTYL 4-(3-BROMOBENZYL)PIPERAZINE-1-CARBOXYLATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250604 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS865314-27-8
  • Purity/Analytical Methods: >99.0%
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865314-27-8 / tert-butyl 4-[(3-bromophenyl)methyl]piperazine-1-carboxylate

Standard CAS: 865314-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865314-27-8
Multi CAS
No
Molecular Formula
BC16H23O2Rn2
Molecular Weight
355.270000
Exact Mass
354.094290
InChI
InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-7-18(8-10-19)12-13-5-4-6-14(17)11-13/h4-6,11H,7-10,12H2,1-3H3
InChIKey
OGPMLLFLZWGTPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
87.23
TPSA
32.78

LogP / Solubility

WLOGP
3.5
MLOGP
3.1
XLogP3
3.1
Consensus LogP
3.23
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
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
Yes
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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