CAS RN: 1823773-02-9
2-(Boc-amino)-5-bromo-4-(hydroxymethyl)pyridine
- Product code: SSC-083804
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 |
1823773-02-9 / tert-butyl N-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]carbamate
Basic Information
CAS
1823773-02-9
Multi CAS
No
Molecular Formula
C11H15BrN2O3
Molecular Weight
303.150000
Exact Mass
302.026600
SMILES
CC(C)(C)OC(=O)NC1=NC=C(C(=C1)CO)Br
InChI
InChI=1S/C11H15BrN2O3/c1-11(2,3)17-10(16)14-9-4-7(6-15)8(12)5-13-9/h4-5,15H,6H2,1-3H3,(H,13,14,16)
InChIKey
OERFTJNBKXLAPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.72
TPSA
71.45
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
1.6
Consensus LogP
2.22
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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)
-2.66
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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