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CAS 1052647-30-9 methyl 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate molecular structure lightbox
CAS RN: 1052647-30-9

methyl 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

  • Product code: SSC-006997
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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 1052647-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1052647-30-9 / methyl 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

methyl 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate | 2,4-Dimethyl-5-methoxycarbonlyl-phenylboronic acid pinacol ester | MFCD22493885

Standard CAS: 1052647-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1052647-30-9
Multi CAS
No
Molecular Formula
C16H23BO4
Molecular Weight
290.200000
Exact Mass
290.168939
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2C)C)C(=O)OC
InChI
InChI=1S/C16H23BO4/c1-10-8-11(2)13(9-12(10)14(18)19-7)17-20-15(3,4)16(5,6)21-17/h8-9H,1-7H3
InChIKey
JCIFOSNTFDNPIG-UHFFFAOYSA-N
Synonyms
methyl 2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate 2,4-Dimethyl-5-methoxycarbonlyl-phenylboronic acid pinacol ester MFCD22493885 2,4-Dimethyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid methyl ester SCHEMBL1918526

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
82.97
TPSA
44.76

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.79

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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