CAS RN: 273727-44-9
tert-butyl 4-(4-bromophenyl)-5,6-dihydropyridine-1(2H)-carboxylate
- Product code: SSC-126546
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 |
273727-44-9 / tert-butyl 4-(4-bromophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
Basic Information
CAS
273727-44-9
Multi CAS
No
Molecular Formula
C16H20BrNO2
Molecular Weight
338.240000
Exact Mass
337.067740
SMILES
CC(C)(C)OC(=O)N1CCC(=CC1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H20BrNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-8H,9-11H2,1-3H3
InChIKey
UTTKOPGVQIWTCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
84.54
TPSA
29.54
LogP / Solubility
WLOGP
4.47
MLOGP
3.95
XLogP3
3.7
Consensus LogP
4.04
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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