CAS RN: 1357580-29-0
1-N-Boc-3,6-Dihydro-2H-4-bromopyridine(2,2,3,5,5,6,6-d7)
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.20250118 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN889905
1357580-29-0 / tert-butyl 4-bromo-2,2,3,3,5,6,6-heptadeuteriopyridine-1-carboxylate
Basic Information
CAS
1357580-29-0
Multi CAS
No
Molecular Formula
C10H16BrNO2
Molecular Weight
269.190000
Exact Mass
268.080380
SMILES
[2H]C1=C(C(C(N(C1([2H])[2H])C(=O)OC(C)(C)C)([2H])[2H])([2H])[2H])Br
InChI
InChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h4H,5-7H2,1-3H3/i4D,5D2,6D2,7D2
InChIKey
PQILACDFDBWRNK-FKODDHCYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.43
TPSA
29.54
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.2
Consensus LogP
2.56
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly 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)
-2.26
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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