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CAS 1007209-94-0 tert-butyl 4-(4-bromophenethyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1007209-94-0

tert-butyl 4-(4-bromophenethyl)piperazine-1-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 100mg / 250mg / 1g / 10g Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS1007209-94-0
  • Purity/Analytical Methods: >99.0%
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1007209-94-0 / tert-butyl 4-[2-(4-bromophenyl)ethyl]piperazine-1-carboxylate

tert-Butyl 4-(4-bromophenethyl)piperazine-1-carboxylate | SCHEMBL2379018 | DB-405411

Standard CAS: 1007209-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007209-94-0
Multi CAS
No
Molecular Formula
C17H25BrN2O2
Molecular Weight
369.300000
Exact Mass
368.109940
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CCC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-12-10-19(11-13-20)9-8-14-4-6-15(18)7-5-14/h4-7H,8-13H2,1-3H3
InChIKey
IWXFMHRMIWWUCZ-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(4-bromophenethyl)piperazine-1-carboxylate SCHEMBL2379018 DB-405411 G62834 tert-butyl 4-[2-(4-bromophenyl)ethyl]piperazine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
92.09
TPSA
32.78

LogP / Solubility

WLOGP
3.54
MLOGP
3.14
XLogP3
3.6
Consensus LogP
3.43
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
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)
-2.46

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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