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CAS 1147105-68-7 2-Ethoxy-pyrimidine-5-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1147105-68-7

2-Ethoxy-pyrimidine-5-boronic acid pinacol ester

  • Product code: SSC-014421
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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 1147105-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1147105-68-7 / 2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | MFCD09027075 | 4-Ethoxyphenylboronic acid pinacol ester

Standard CAS: 1147105-68-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1147105-68-7
Multi CAS
Yes
Molecular Formula
C14H21BO3
Molecular Weight
248.130000
Exact Mass
248.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)OCC
InChI
InChI=1S/C14H21BO3/c1-6-16-12-9-7-11(8-10-12)15-17-13(2,3)14(4,5)18-15/h7-10H,6H2,1-5H3
InChIKey
YEUFTLGWZJBVII-UHFFFAOYSA-N
Synonyms
2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane MFCD09027075 4-Ethoxyphenylboronic acid pinacol ester SCHEMBL1767732 SCHEMBL20305284

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.33
TPSA
27.69

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.38
Consensus LogP
2.29
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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