CAS RN: 168169-11-7
TERT-BUTYL 4-BROMONAPHTHALEN-1-YLCARBAMATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250929 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS168169-11-7
- Purity/Analytical Methods: >99.0%
168169-11-7 / tert-butyl N-(4-bromonaphthalen-1-yl)carbamate
Basic Information
CAS
168169-11-7
Multi CAS
No
Molecular Formula
C15H16BrNO2
Molecular Weight
322.200000
Exact Mass
321.036440
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C2=CC=CC=C21)Br
InChI
InChI=1S/C15H16BrNO2/c1-15(2,3)19-14(18)17-13-9-8-12(16)10-6-4-5-7-11(10)13/h4-9H,1-3H3,(H,17,18)
InChIKey
HAJAGHHFQDXDEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
81.5
TPSA
38.33
LogP / Solubility
WLOGP
4.95
MLOGP
4.37
XLogP3
4.4
Consensus LogP
4.57
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 168263-80-7 1,2-Pyrrolidinedicarboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, 2-methyl 1-(phenylmethyl) ester, (2S,4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/168263-80-7.gif)
