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CAS 1028205-76-6 2,3,4,5,6-PENTAMETHYLPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1028205-76-6

2,3,4,5,6-PENTAMETHYLPHENYLBORONIC ACID

  • Product code: SSC-004165
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 0.1g, 1g, 10g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1028205-76-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Hong Kong Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry
10g ≥95% 1 In Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1028205-76-6 / (2,3,4,5,6-pentamethylphenyl)boronic acid

2,3,4,5,6-PENTAMETHYLPHENYLBORONIC ACID | (2,3,4,5,6-pentamethylphenyl)boronic acid | MFCD06801718

Standard CAS: 1028205-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1028205-76-6
Multi CAS
No
Molecular Formula
C11H17BO2
Molecular Weight
192.060000
Exact Mass
192.132160
SMILES
B(C1=C(C(=C(C(=C1C)C)C)C)C)(O)O
InChI
InChI=1S/C11H17BO2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h13-14H,1-5H3
InChIKey
UJTUQGRGYLGFBX-UHFFFAOYSA-N
Synonyms
2,3,4,5,6-PENTAMETHYLPHENYLBORONIC ACID (2,3,4,5,6-pentamethylphenyl)boronic acid MFCD06801718 2,3,4,5,6-PentamethylphenylboronicAcid SCHEMBL2564184

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.95
TPSA
40.46

LogP / Solubility

WLOGP
0.91
MLOGP
0.8
XLogP3
0.91
Consensus LogP
0.87
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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