![CAS 1403257-79-3 Benzoic acid, 5-broMo-3-[ethyl(tetrahydro-2H-pyran-4-yl)aMino]-2-Methyl-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403257-79-3.gif)
CAS RN: 1403257-79-3
Benzoic acid, 5-broMo-3-[ethyl(tetrahydro-2H-pyran-4-yl)aMino]-2-Methyl-, Methyl ester
- Product code: SSC-050878
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 8
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 1g | -- | 1 In Stock | Shanghai | Inquiry |
| 1g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 5g | -- | 1 In Stock | Shanghai | Inquiry |
| 5g | >97% | 1 In Stock | Shanghai | Inquiry |
| 10g | -- | 1 In Stock | Beijing | Inquiry |
| 10g | >97% | 1 In Stock | Shanghai | Inquiry |
| 25g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
1403257-79-3 / methyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
Basic Information
CAS
1403257-79-3
Multi CAS
No
Molecular Formula
C16H22BrNO3
Molecular Weight
356.250000
Exact Mass
355.078310
SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)OC)Br
InChI
InChI=1S/C16H22BrNO3/c1-4-18(13-5-7-21-8-6-13)15-10-12(17)9-14(11(15)2)16(19)20-3/h9-10,13H,4-8H2,1-3H3
InChIKey
SLSYENZIHLMJNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
87.08
TPSA
38.77
LogP / Solubility
WLOGP
3.55
MLOGP
3.14
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
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
Yes
Log Kp (skin permeation)
-2.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1403257-81-7 Benzoic acid, 5-broMo-3-[ethyl(tetrahydro-2H-pyran-4-yl)aMino]-2-Methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403257-81-7.gif)
