[email protected]
CAS 1355247-99-2 4-BroMo-2-(4-BOC-piperazinoMethyl)-1-fluorobenzene molecular structure lightbox
CAS RN: 1355247-99-2

4-BroMo-2-(4-BOC-piperazinoMethyl)-1-fluorobenzene

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1355247-99-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1355247-99-2 / tert-butyl 4-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate

Standard CAS: 1355247-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1355247-99-2
Multi CAS
No
Molecular Formula
C16H22BrFN2O2
Molecular Weight
373.260000
Exact Mass
372.084870
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C=CC(=C2)Br)F
InChI
InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-10-13(17)4-5-14(12)18/h4-5,10H,6-9,11H2,1-3H3
InChIKey
QCNUIUCTFIJPDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
87.18
TPSA
32.78

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.2
Consensus LogP
3.35
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us