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CAS 150033-80-0 4-(Methoxycarbonyl)benzylboronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 150033-80-0

4-(Methoxycarbonyl)benzylboronic Acid Pinacol Ester

  • Product code: SSC-060004
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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: 0.25g, 1g, 5g
  • 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 150033-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

150033-80-0 / methyl 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate

Standard CAS: 150033-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150033-80-0
Multi CAS
No
Molecular Formula
C15H21BO4
Molecular Weight
276.140000
Exact Mass
276.153289
SMILES
B1(OC(C(O1)(C)C)(C)C)CC2=CC=C(C=C2)C(=O)OC
InChI
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)10-11-6-8-12(9-7-11)13(17)18-5/h6-9H,10H2,1-5H3
InChIKey
QMZVNHRBNWDLTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
77.57
TPSA
44.76

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.65
Consensus LogP
2.55
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
Class (SILICOS-IT)
Slightly 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)
-2.53

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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