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 | Shenzhen | Inquiry |
153732-25-3 / tert-butyl N-[2-(3-bromophenyl)ethyl]carbamate
Basic Information
CAS
153732-25-3
Multi CAS
No
Molecular Formula
C13H18BrNO2
Molecular Weight
300.190000
Exact Mass
299.052090
SMILES
CC(C)(C)OC(=O)NCCC1=CC(=CC=C1)Br
InChI
InChI=1S/C13H18BrNO2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKey
TVNPKEKBYKTLNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.08
TPSA
38.33
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.6
Consensus LogP
3.41
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
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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- CAS RN: 153737-25-8
- Product Code: SSC-063129
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