Structure

5-Indolylboronic acid

CAS
144104-59-6
Catalog Number
ACM144104596
Category
Boronic Acids
Molecular Weight
160.97
Molecular Formula
C8H8BNO2

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Specification

Synonyms
Indole-5-boronic acid, 5-Indoleboronic acid, 666467_ALDRICH, I3820G1, ST5405994, TL8000968, 144104-59-6
IUPAC Name
1H-indol-5-ylboronic acid
Canonical SMILES
B(C1=CC2=C(C=C1)NC=C2)(O)O
InChI Key
VHADYSUJZAPXOW-UHFFFAOYSA-N
Boiling Point
433.2ºC at 760mmHg
Melting Point
170-175ºC
Flash Point
215.8ºC
Density
1.33g/cm³
Appearance
White to light yellow crystal powder
Exact Mass
161.06500
Hazard Statements
Xn:Harmful
H-Bond Acceptor
3
H-Bond Donor
3
Safety Description
S26-S36/37/39
What is the molecular formula of 5-Indolylboronic acid?

The molecular formula of 5-Indolylboronic acid is C8H8BNO2.

What is the molecular weight of 5-Indolylboronic acid?

The molecular weight of 5-Indolylboronic acid is 160.97 g/mol.

What is the IUPAC name of 5-Indolylboronic acid?

The IUPAC name of 5-Indolylboronic acid is 1H-indol-5-ylboronic acid.

What is the InChI of 5-Indolylboronic acid?

The InChI of 5-Indolylboronic acid is InChI=1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H.

What is the InChIKey of 5-Indolylboronic acid?

The InChIKey of 5-Indolylboronic acid is VHADYSUJZAPXOW-UHFFFAOYSA-N.

What is the canonical SMILES of 5-Indolylboronic acid?

The canonical SMILES of 5-Indolylboronic acid is B(C1=CC2=C(C=C1)NC=C2)(O)O.

What is the CAS number of 5-Indolylboronic acid?

The CAS number of 5-Indolylboronic acid is 144104-59-6.

What is the European Community (EC) number of 5-Indolylboronic acid?

The European Community (EC) number of 5-Indolylboronic acid is 627-180-9.

What is the ChEMBL ID of 5-Indolylboronic acid?

The ChEMBL ID of 5-Indolylboronic acid is CHEMBL342460.

Is 5-Indolylboronic acid a canonicalized compound?

Yes, 5-Indolylboronic acid is a canonicalized compound.

Upstream Synthesis Route 1

  • 10075-50-0
  • 5419-55-6
  • 144104-59-6

Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 1, p. 35 - 42

Upstream Synthesis Route 2

  • 10075-50-0
  • 144104-59-6

Reference: [1] Patent: WO2006/51851, 2006, A1, . Location in patent: Page/Page column 71-72

Upstream Synthesis Route 3

  • 10075-50-0
  • 688-74-4
  • 144104-59-6

Reference: [1] Patent: US6307056, 2001, B1,

Downstream Synthesis Route 1

  • 10558-25-5
  • 144104-59-6
  • 144104-58-5

Reference: [1]Heterocycles,1992,vol. 34,p. 1395 - 1398

Downstream Synthesis Route 2

  • 2873-18-9
  • 144104-59-6
  • 144104-56-3

Reference: [1]Heterocycles,1992,vol. 34,p. 1395 - 1398

Downstream Synthesis Route 3

  • 108-86-1
  • 144104-59-6
  • 66616-72-6

Reference: [1]Location in patent: scheme or table
Worm-Leonhard, Kasper; Meldal, Morten
[European Journal of Organic Chemistry, 2008, # 31, p. 5244 - 5253]

* For details of the synthesis route, please refer to the original source to ensure accuracy.

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