Basic information
- CAS
192182-56-2- Standard SMILES
OB(O)c1cncc2ccccc12- InChIKey
GDTOUTKTCGPAGY-UHFFFAOYSA-N- Molecular formula
- C9H8BNO2
- Average molar mass
- 172.98 g/mol
- Monoisotopic mass
- 173.0648089
Names & identifiers
- Preferred name
- Isoquinoline-4-boronic acid
- IUPAC
- isoquinolin-4-ylboronic acid
- English name
- 4-Isoquinolineboronic acid
- Molecular formula
- C9H8BNO2
- Molecular weight
- 172.98
Names & synonyms
Isoquinoline-4-boronic acid192182-56-2DTXSID60396057RefChem:350071DTXCID60346916625-513-2695-018-44-Isoquinolineboronic acidIsoquinolin-4-ylboronic Acid(isoquinolin-4-yl)boronic acidMFCD03412093Boronic acid, B-4-isoquinolinyl-
Show more names
4-IQBAAKOS BRN-0458AKOS BRN-0121CAS:192182-56-2RARECHEM AK VD 0026RARECHEM AK VD 0025CHEMBRDG-BB 40028494-Boronoisoquinoline4-Isoquinolineboronicaci
4-ISOQUINOLINYLBORONIC ACIDBoronic acid, 4-isoquinolinyl-Isoquinoline-4-boronicacid4-Isoquinolineboronicacid4-Isoquinolinylboroni acid4-isoquinoline boronic acidSCHEMBL112184SCHEMBL29694473
Database identifiers
- CAS
192182-56-2- PubChem CID
- 3761204
- DTXSID
DTXSID60396057- EC Number
- 625-513-2、695-018-4
- Nikkaji
- J3.242.812F
Properties
Computed structural properties
- Topological polar surface area
- 53.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 177
Physicochemical properties
- Melting point
- 178 °C · 178°C
- Boiling point
- 419.1 · 419.1±37.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.61 · 4.61±0.30(Predicted)
- form
- solid
- color
- White to off-white
- InChI
- 1S/C9H8BNO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6,12-13H
- InChIKey
- GDTOUTKTCGPAGY-UHFFFAOYSA-N
- SMILES
- OB(O)c1cncc2ccccc12
- CAS DataBase Reference
- 192182 · 192182-56-2(CAS DataBase Reference)
- UNSPSC Code
- 12352103 · 12352103
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- WGK 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
UsesReactant for:Preparation of selective steroid-11β-hydroxylase (CYP11B1) inhibitors for treatment of cortisol dependent diseasesPreparation of tetrabutylammonium trifluoroboratesPreparation of heteroaryl substituted tetrahydropyrroloijquinolinone derivatives as aldosterone synthase inhibitorsSynthesis of aminoarylpyridazines as selective CB2 agonists for treatment of inflammatory painPreparation of acyl substituted indoles via palladium-catalyzed domino coupling/carbonylation/Suzuki coupling of dibromoethenylanilinesSynthesis of antagonists of bacterial quorum sensingPreparation of potassium heteroaryl trifluoroborates from boronic acids and their use as coupling partners with various aryl and heteroaryl halides in Suzuki-Miyaura cross-coupling reactions
General DescriptionMay contain varying amounts of anhydride
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
郑州阿尔法化工有限公司
Related reactions
41 records
Compound notes
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