CAS RN: 1781070-64-1
tert-butyl (3-broMopyridin-2-yl)MethylcarbaMate
- Product code: SSC-078299
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 | Shanghai | Inquiry |
1781070-64-1 / tert-butyl N-[(3-bromo-2-pyridinyl)methyl]carbamate
Basic Information
CAS
1781070-64-1
Multi CAS
No
Molecular Formula
C11H15BrN2O2
Molecular Weight
287.150000
Exact Mass
286.031690
SMILES
CC(C)(C)OC(=O)NCC1=C(C=CC=N1)Br
InChI
InChI=1S/C11H15BrN2O2/c1-11(2,3)16-10(15)14-7-9-8(12)5-4-6-13-9/h4-6H,7H2,1-3H3,(H,14,15)
InChIKey
KSYWJFUINWMOLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.01
TPSA
51.22
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
2.1
Consensus LogP
2.5
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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