CAS RN: 1352896-24-2
tert-Butyl 4-bromo-2-methylbenzylcarbamate
- Product code: SSC-043420
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 | Hong Kong | Inquiry |
1352896-24-2 / tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate
Basic Information
CAS
1352896-24-2
Multi CAS
No
Molecular Formula
C13H18BrNO2
Molecular Weight
300.190000
Exact Mass
299.052090
SMILES
CC1=C(C=CC(=C1)Br)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H18BrNO2/c1-9-7-11(14)6-5-10(9)8-15-12(16)17-13(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKey
VHEPLPABOPCNNP-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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