![CAS 1403257-49-7 Benzoic acid, 5-broMo-2-Methyl-3-[(tetrahydro-2H-pyran-4-yl)aMino]-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1403257-49-7.gif)
CAS RN: 1403257-49-7
Benzoic acid, 5-broMo-2-Methyl-3-[(tetrahydro-2H-pyran-4-yl)aMino]-, Methyl ester
- Product code: SSC-050877
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: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- 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.
1403257-49-7 / methyl 5-bromo-2-methyl-3-(oxan-4-ylamino)benzoate
Basic Information
CAS
1403257-49-7
Multi CAS
No
Molecular Formula
C14H18BrNO3
Molecular Weight
328.200000
Exact Mass
327.047010
SMILES
CC1=C(C=C(C=C1NC2CCOCC2)Br)C(=O)OC
InChI
InChI=1S/C14H18BrNO3/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-3-5-19-6-4-11/h7-8,11,16H,3-6H2,1-2H3
InChIKey
SGCILHRPCZDQGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.68
TPSA
47.56
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.2
Consensus LogP
3.04
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-2.5
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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![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)
