CAS RN: 1178953-47-3
tert-butyl 4-(4-bromophenyl)-3-oxopiperazine-1-carboxylate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250216 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1178953-47-3
- Purity/Analytical Methods: >99.0%
1178953-47-3 / tert-butyl 4-(4-bromophenyl)-3-oxopiperazine-1-carboxylate
tert-butyl 4-(4-bromophenyl)-3-oxopiperazine-1-carboxylate | SCHEMBL1206883 | OGZRSWMPPWOOMT-UHFFFAOYSA-N
Basic Information
CAS
1178953-47-3
Multi CAS
No
Molecular Formula
C15H19BrN2O3
Molecular Weight
355.230000
Exact Mass
354.057910
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)C1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H19BrN2O3/c1-15(2,3)21-14(20)17-8-9-18(13(19)10-17)12-6-4-11(16)5-7-12/h4-7H,8-10H2,1-3H3
InChIKey
OGZRSWMPPWOOMT-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(4-bromophenyl)-3-oxopiperazine-1-carboxylate
SCHEMBL1206883
OGZRSWMPPWOOMT-UHFFFAOYSA-N
MFCD16620837
DA-14996
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
84.3
TPSA
49.85
LogP / Solubility
WLOGP
3.03
MLOGP
2.69
XLogP3
2.7
Consensus LogP
2.81
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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)
-2.73
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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