CAS RN: 656801-27-3
METHYL 3-(5-BROMOPYRIDIN-2-YL)-2-(TERT-BUTOXYCARBONYL)PROPANOATE
- Product code: SSC-175306
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 | Beijing | Inquiry |
656801-27-3 / methyl (2S)-3-(5-bromo-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Basic Information
CAS
656801-27-3
Multi CAS
Yes
Molecular Formula
BC14H19O4Rn2
Molecular Weight
359.220000
Exact Mass
358.052820
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(18)11(12(17)19-4)7-10-6-5-9(15)8-16-10/h5-6,8,11H,7H2,1-4H3
InChIKey
ZLYOTHJYNNBGIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.81
TPSA
77.52
LogP / Solubility
WLOGP
2.45
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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