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CAS RN: 361436-27-3
tert-Butyl 4-bromo-3,5-dimethylphenylcarbamate
- Product code: SSC-143278
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
361436-27-3 / tert-butyl N-(4-bromo-3,5-dimethylphenyl)carbamate
Basic Information
CAS
361436-27-3
Multi CAS
No
Molecular Formula
BC13H18O2Rn
Molecular Weight
300.190000
Exact Mass
299.052090
InChI
InChI=1S/C13H18BrNO2/c1-8-6-10(7-9(2)11(8)14)15-12(16)17-13(3,4)5/h6-7H,1-5H3,(H,15,16)
InChIKey
CMNVKVHPODARGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.47
TPSA
38.33
LogP / Solubility
WLOGP
4.41
MLOGP
3.9
XLogP3
4.7
Consensus LogP
4.34
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
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)
-1.42
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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