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CAS RN: 363185-87-9
Benzoic acid, 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
- Product code: SSC-143520
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, 5g
- Available purity: >97%
- Inventory rows with stock: 2
- 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.
363185-87-9 / methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Basic Information
CAS
363185-87-9
Multi CAS
No
Molecular Formula
BC14H20NO4
Molecular Weight
277.130000
Exact Mass
277.148538
InChI
InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11(16)10(8-9)12(17)18-5/h6-8H,16H2,1-5H3
InChIKey
DQZPCTKBZUCRNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.91
TPSA
70.78
LogP / Solubility
WLOGP
1.35
MLOGP
1.2
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 363191-25-7 3-[[(1,1-Dimethylethoxy)carbonyl]amino]-D-alanine methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/363191-25-7(2).gif)
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