CAS RN: 1671088-98-4
tert-Butyl (4-((3-bromobenzyl)amino)-4-oxobutyl)carbamate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250717 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1671088-98-4
- Purity/Analytical Methods: >99.0%
1671088-98-4 / tert-butyl N-[4-[(3-bromophenyl)methylamino]-4-oxobutyl]carbamate
Basic Information
CAS
1671088-98-4
Multi CAS
No
Molecular Formula
C16H23BrN2O3
Molecular Weight
371.270000
Exact Mass
370.089210
SMILES
CC(C)(C)OC(=O)NCCCC(=O)NCC1=CC(=CC=C1)Br
InChI
InChI=1S/C16H23BrN2O3/c1-16(2,3)22-15(21)18-9-5-8-14(20)19-11-12-6-4-7-13(17)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,18,21)(H,19,20)
InChIKey
ZPLOXOJSYDFDFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.46
TPSA
67.43
LogP / Solubility
WLOGP
3.37
MLOGP
2.99
XLogP3
2.7
Consensus LogP
3.02
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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