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CAS RN: 1998726-82-1
TERT-BUTYL (3-BROMO-5-METHYLBENZYL)CARBAMATE
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.20251220 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1998726-82-1
- Purity/Analytical Methods: >99.0%
1998726-82-1 / tert-butyl N-[(3-bromo-5-methylphenyl)methyl]carbamate
Basic Information
CAS
1998726-82-1
Multi CAS
No
Molecular Formula
C13H18BrNO2
Molecular Weight
300.190000
Exact Mass
299.052090
SMILES
CC1=CC(=CC(=C1)Br)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H18BrNO2/c1-9-5-10(7-11(14)6-9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKey
XEAXPJVDUPDTGM-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
71.95
TPSA
38.33
LogP / Solubility
WLOGP
3.78
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.54
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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)
-1.87
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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