1H-Indole-1-carboxylicacid,2-borono-6-cyano-,1-(1,1-dimethylethyl)ester(9ci)

CAS

913835-67-3

Catalog Number

ACM913835673

Category

Other Products

Molecular Weight

286.0935

Molecular Formula

C₁₄H₁₅BN₂O₄

MSDS COA Spec Sheet

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Specification

Synonyms

913835-67-3, 1-BOC-6-CYANOINDOLE-2-BORONIC ACID, AG-H-74938, 1-(tert-Butoxycarbonyl)-6-cyano-1H-indole-2-boronic acid, (1-(tert-Butoxycarbonyl)-6-cyano-1H-indol-2-yl)boronic acid, ACMC-209r9t, CTK5G9456, MolPort-001-768-265, ANW-39615, OR3324, AKOS015893118, RP29939, AK-91630, KB-11523, FT-0687769, A-3808, 6-Cyano-1H-indole-2-boronic acid, N-BOC protected, I04-1905, 1-(tert-butoxycarbonyl)-6-cyanoindol-2-ylboronic acid

IUPAC Name

[6-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid

Canonical SMILES

B(C1=CC2=C(N1C(=O)OC(C)(C)C)C=C(C=C2)C#N)(O)O

InChI Key

CZEBTZMIQZVUSE-UHFFFAOYSA-N

Boiling Point

509.1ºC at 760 mmHg

Melting Point

219-221ºC

Flash Point

261.7ºC

Density

1.21g/cm³

Exact Mass

286.11200

Hazard Statements

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of the compound with PubChem CID 44119347?

The molecular formula is C14H15BN2O4.

What is the molecular weight of the compound?

The molecular weight is 286.09 g/mol.

What are some synonyms for the compound?

Some synonyms include 1-(tert-Butoxycarbonyl)-6-cyano-1H-indole-2-boronic acid and 1-BOC-6-CYANOINDOLE-2-BORONIC ACID.

What is the IUPAC name of the compound?

The IUPAC name is [6-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid.

What is the InChIKey of the compound?

The InChIKey is CZEBTZMIQZVUSE-UHFFFAOYSA-N.

How many hydrogen bond donor count does the compound have?

The compound has 2 hydrogen bond donor counts.

What is the topological polar surface area of the compound?

The topological polar surface area is 95.5 Å².

How many defined atom stereocenter count does the compound have?

The compound has 0 defined atom stereocenter counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the CAS number of the compound?

The CAS number is 913835-67-3.

Downstream Synthesis Route 1

913835-67-3
3058-39-7

1186403-09-7

Reference: [1]Location in patent: scheme or table
Kuduk, Scott D.; Chang, Ronald K.; Wai, Jenny M.-C.; Di Marco, Christina N.; Cofre, Victoria; DiPardo, Robert M.; Cook, Sean P.; Cato, Matthew J.; Jovanovska, Aneta; Urban, Mark O.; Leitl, Michael; Spencer, Robert H.; Kane, Stefanie A.; Hartman, George D.; Bilodeau, Mark T.
[Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 15, p. 4059 - 4063]

Downstream Synthesis Route 2

913835-67-3

889676-34-0

Reference: [1]Location in patent: scheme or table
Kearney, Aaron M.; Landry-Bayle, Adrienne; Gomez, Laurent
[Tetrahedron Letters, 2010, vol. 51, # 17, p. 2281 - 2283]

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