![CAS 477312-85-9 TERT-BUTYL [(1S)-1-(3-BROMOPHENYL)ETHYL]CARBAMATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/477312-85-9.gif)
CAS RN: 477312-85-9
TERT-BUTYL [(1S)-1-(3-BROMOPHENYL)ETHYL]CARBAMATE
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-154666
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 0.1g, 0.25g
- Available purity: >97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
477312-85-9 / tert-butyl N-[1-(3-bromophenyl)ethyl]carbamate
Basic Information
CAS
477312-85-9
Multi CAS
Yes
Molecular Formula
BC13H18O2Rn
Molecular Weight
300.190000
Exact Mass
299.052090
InChI
InChI=1S/C13H18BrNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)
InChIKey
WWNQMGYJYMXOEU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.93
TPSA
38.33
LogP / Solubility
WLOGP
4.03
MLOGP
3.56
XLogP3
3.5
Consensus LogP
3.7
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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