CAS RN: 2126088-15-9
(R)-tert-Butyl (1-(5-bromopyridin-2-yl)-2-hydroxyethyl)carbamate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250430 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR900514
2126088-15-9 / tert-butyl N-[(1R)-1-(5-bromo-2-pyridinyl)-2-hydroxyethyl]carbamate
Basic Information
CAS
2126088-15-9
Multi CAS
No
Molecular Formula
C12H17BrN2O3
Molecular Weight
317.180000
Exact Mass
316.042250
SMILES
CC(C)(C)OC(=O)N[C@@H](CO)C1=NC=C(C=C1)Br
InChI
InChI=1S/C12H17BrN2O3/c1-12(2,3)18-11(17)15-10(7-16)9-5-4-8(13)6-14-9/h4-6,10,16H,7H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKey
HMFGXAHOXMEWQU-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.13
TPSA
71.45
LogP / Solubility
WLOGP
2.4
MLOGP
2.13
XLogP3
1.4
Consensus LogP
1.98
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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