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CAS 1025718-78-8 3-Bromo-5-(methoxycarbonyl)benzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 1025718-78-8

3-Bromo-5-(methoxycarbonyl)benzeneboronic acid pinacol ester

  • Product code: SSC-003828
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1025718-78-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1025718-78-8 / methyl 3-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

METHYL 3-BROMO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE | MFCD12405334 | BENZOIC ACID, 3-BROMO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, METHYL ESTER

Standard CAS: 1025718-78-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1025718-78-8
Multi CAS
Yes
Molecular Formula
C14H18BBrO4
Molecular Weight
341.010000
Exact Mass
340.048150
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)Br)C(=O)OC
InChI
InChI=1S/C14H18BBrO4/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8H,1-5H3
InChIKey
YTLNMWYKZKGCOV-UHFFFAOYSA-N
Synonyms
METHYL 3-BROMO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE MFCD12405334 BENZOIC ACID, 3-BROMO-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, METHYL ESTER 3-BROMO-5-(METHOXYCARBONYL)BENZENEBORONIC ACID PINACOL ESTER SCHEMBL310685

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.2
TPSA
44.76

LogP / Solubility

WLOGP
2.53
MLOGP
2.25
XLogP3
2.53
Consensus LogP
2.44
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3

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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