![CAS 214964-87-1 tert-Butyl N-[2-(3-bromophenyl)propan-2-yl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/214964-87-1.gif)
CAS RN: 214964-87-1
tert-Butyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
- Product code: SSC-103059
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
214964-87-1 / tert-butyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
Basic Information
CAS
214964-87-1
Multi CAS
No
Molecular Formula
C14H20BrNO2
Molecular Weight
314.220000
Exact Mass
313.067740
SMILES
CC(C)(C)OC(=O)NC(C)(C)C1=CC(=CC=C1)Br
InChI
InChI=1S/C14H20BrNO2/c1-13(2,3)18-12(17)16-14(4,5)10-7-6-8-11(15)9-10/h6-9H,1-5H3,(H,16,17)
InChIKey
DZJJQQBWKYPUKV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.54
TPSA
38.33
LogP / Solubility
WLOGP
4.21
MLOGP
3.72
XLogP3
3.7
Consensus LogP
3.88
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65
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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