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CAS 1187386-01-1 tert-Butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1187386-01-1

tert-Butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1187386-01-1
  • Purity/Analytical Methods: >99.0%
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1187386-01-1 / tert-butyl 4-(3-bromo-2-pyridinyl)piperazine-1-carboxylate

tert-Butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate | 2-(4-BOC-piperazin-1-yl)-3-bromopyridine | MFCD12546610

Standard CAS: 1187386-01-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187386-01-1
Multi CAS
No
Molecular Formula
C14H20BrN3O2
Molecular Weight
342.230000
Exact Mass
341.073890
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=CC=N2)Br
InChI
InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-11(15)5-4-6-16-12/h4-6H,7-10H2,1-3H3
InChIKey
FCYPZKOIXIHNRE-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate 2-(4-BOC-piperazin-1-yl)-3-bromopyridine MFCD12546610 SCHEMBL1433068 SCHEMBL30591901

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.96
TPSA
45.67

LogP / Solubility

WLOGP
2.9
MLOGP
2.57
XLogP3
2.7
Consensus LogP
2.72
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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