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CAS 1229247-71-5 tert-butyl 4-((2-broMo-5,5-diMethylcyclohex-1-enyl)Methyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1229247-71-5

tert-butyl 4-((2-broMo-5,5-diMethylcyclohex-1-enyl)Methyl)piperazine-1-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250120 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1229247-71-5
  • Purity/Analytical Methods: >99.0%
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1229247-71-5 / tert-butyl 4-[(2-bromo-5,5-dimethylcyclohexen-1-yl)methyl]piperazine-1-carboxylate

Standard CAS: 1229247-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229247-71-5
Multi CAS
No
Molecular Formula
C18H31BrN2O2
Molecular Weight
387.400000
Exact Mass
386.156890
SMILES
CC1(CCC(=C(C1)CN2CCN(CC2)C(=O)OC(C)(C)C)Br)C
InChI
InChI=1S/C18H31BrN2O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)13-14-12-18(4,5)7-6-15(14)19/h6-13H2,1-5H3
InChIKey
RTIZUSLYTHVTQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
97.83
TPSA
32.78

LogP / Solubility

WLOGP
4.4
MLOGP
3.89
XLogP3
3.4
Consensus LogP
3.9
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96

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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