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CAS 1198615-87-0 Ethyl 2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 1198615-87-0

Ethyl 2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoate

  • Product code: SSC-020656
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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
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1198615-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
1g -- 1 In Stock Beijing Inquiry
5g ≥97% 1 In Stock Hong Kong Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g -- 0 Out of Stock Beijing Inquiry

1198615-87-0 / ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | MFCD18383986 | Benzoic acid, 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester

Standard CAS: 1198615-87-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1198615-87-0
Multi CAS
No
Molecular Formula
C16H23BO4
Molecular Weight
290.200000
Exact Mass
290.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)C(=O)OCC)C
InChI
InChI=1S/C16H23BO4/c1-7-19-14(18)12-9-8-10-13(11(12)2)17-20-15(3,4)16(5,6)21-17/h8-10H,7H2,1-6H3
InChIKey
JZZPYKYHYBXWEP-UHFFFAOYSA-N
Synonyms
Ethyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate MFCD18383986 Benzoic acid, 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester Ethyl 2-methyl-3-(4 pound not4 pound not5 pound not5-tetramethyl-1 pound not3 pound not2-dioxaborolan-2-yl)benzoate SCHEMBL12215764

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
82.85
TPSA
44.76

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.47
Consensus LogP
2.38
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

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
2.5

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