1-Chloro-4-isoquinolinylboronicacid

• CAS: 848841-48-5
• Catalog Number: ACM848841485
• Category: Boro-Amino Acids
• Molecular Formula: C9H7NO2BCl
• Synonyms: 1-CHLORO-4-ISOQUINOLINYL BORONIC ACID;1-Chloroisoquinoline-4-boronic acid
• IUPAC Name: (1-chloroisoquinolin-4-yl)boronic acid
• SMILES: B(C1=CN=C(C2=CC=CC=C12)Cl)(O)O
• InChI Key: LIQWKDFYRGYBQH-UHFFFAOYSA-N
• Boiling Point: 442.348ºC at 760 mmHg
• Flash Point: 221.324ºC
• Density: 1.428 g/cm³
• Exact Mass: 207.02600
• H-Bond Acceptor: 3
• H-Bond Donor: 2

Custom Q&A

What is the molecular formula of 1-Chloro-4-isoquinolinylboronic acid?

The molecular formula is C9H7BClNO2.

When was 1-Chloro-4-isoquinolinylboronic acid created and modified?

It was created on April 5, 2011, and modified on December 2, 2023.

What is the IUPAC name of 1-Chloro-4-isoquinolinylboronic acid?

The IUPAC name is (1-chloroisoquinolin-4-yl)boronic acid.

What is the InChI of 1-Chloro-4-isoquinolinylboronic acid?

The InChI is InChI=1S/C9H7BClNO2/c11-9-7-4-2-1-3-6(7)8(5-12-9)10(13)14/h1-5,13-14H.

What is the InChIKey of 1-Chloro-4-isoquinolinylboronic acid?

The InChIKey is LIQWKDFYRGYBQH-UHFFFAOYSA-N.

What is the Canonical SMILES of 1-Chloro-4-isoquinolinylboronic acid?

The Canonical SMILES is B(C1=CN=C(C2=CC=CC=C12)Cl)(O)O.

How many hydrogen bond donor counts does 1-Chloro-4-isoquinolinylboronic acid have?

It has 2 hydrogen bond donor counts.

What is the topological polar surface area of 1-Chloro-4-isoquinolinylboronic acid?

The topological polar surface area is 53.4Ų.

Does 1-Chloro-4-isoquinolinylboronic acid contain any defined bond stereocenters?

No, it does not contain any defined bond stereocenters.

Is the compound canonicalized as per PubChem?

Yes, the compound is canonicalized.