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CAS 1007210-75-4 tert-butyl 4-(2-(4-broMophenyl)acetyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1007210-75-4

tert-butyl 4-(2-(4-broMophenyl)acetyl)piperazine-1-carboxylate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251109 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1007210-75-4
  • Purity/Analytical Methods: >99.0%
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1007210-75-4 / tert-butyl 4-[2-(4-bromophenyl)acetyl]piperazine-1-carboxylate

4-(4-BOC-PIPERAZINOCARBONYLMETHYL)-1-BROMOBENZENE | tert-butyl 4-(2-(4-bromophenyl)acetyl)piperazine-1-carboxylate | MFCD18837616

Standard CAS: 1007210-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007210-75-4
Multi CAS
No
Molecular Formula
C17H23BrN2O3
Molecular Weight
383.300000
Exact Mass
382.089210
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)CC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H23BrN2O3/c1-17(2,3)23-16(22)20-10-8-19(9-11-20)15(21)12-13-4-6-14(18)7-5-13/h4-7H,8-12H2,1-3H3
InChIKey
BPLGDBGOQBEGCU-UHFFFAOYSA-N
Synonyms
4-(4-BOC-PIPERAZINOCARBONYLMETHYL)-1-BROMOBENZENE tert-butyl 4-(2-(4-bromophenyl)acetyl)piperazine-1-carboxylate MFCD18837616 tert-butyl 4-[2-(4-bromophenyl)acetyl]piperazine-1-carboxylate SCHEMBL2377690

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
92.23
TPSA
49.85

LogP / Solubility

WLOGP
3.07
MLOGP
2.72
XLogP3
2.7
Consensus LogP
2.83
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-2.88

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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