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CAS 1029439-78-8 2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 1029439-78-8

2-dioxaborolan-2-yl)benzoate

  • Product code: SSC-004296
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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: ≥95%
  • 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 1029439-78-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1029439-78-8 / methyl 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | MFCD18730326 | 2-dioxaborolan-2-yl)benzoate

Standard CAS: 1029439-78-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1029439-78-8
Multi CAS
No
Molecular Formula
C14H19BO5
Molecular Weight
278.110000
Exact Mass
278.132554
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)O)C(=O)OC
InChI
InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)11-7-6-9(16)8-10(11)12(17)18-5/h6-8,16H,1-5H3
InChIKey
WHVRODJDSNIUCV-UHFFFAOYSA-N
Synonyms
methyl 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate MFCD18730326 2-dioxaborolan-2-yl)benzoate (4-HYDROXY-2-(METHOXYCARBONYL)PHENYL)BORONIC ACID PINACOL ESTER 4-Hydroxy-2-(methoxycarbonyl)phenylboronic Acid Pinacol Ester

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
75.16
TPSA
64.99

LogP / Solubility

WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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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