CAS 117098-94-9 6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol (HCID 3770187)

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Basic information

CAS: 117098-94-9
Standard SMILES: Nc1ccc2c(c1)B(O)OC2
InChIKey: USCKQKQTFCBECF-UHFFFAOYSA-N
Molecular formula: C7H8BNO2
Average molar mass: 148.96 g/mol
Monoisotopic mass: 149.0648089

Names & identifiers

Preferred name: 6-Aminobenzo(c)(1,2)oxaborol-1(3H)-ol
IUPAC: 1-hydroxy-3H-2,1-benzoxaborol-6-amine
English name: 6-aMinobenzo[c][1,2]oxaborol-1(3H)-ol
Molecular formula: C7H8BNO2
Molecular weight: 148.95

Names & synonyms

6-Aminobenzo[c][1,2]oxaborol-1(3H)-olDTXSID203961796-Aminobenzo(c)(1,2)oxaborol-1(3H)-olRefChem:1073807DTXCID50347038117098-94-91-hydroxy-3H-2,1-benzoxaborol-6-amine2,1-Benzoxaborol-6-amine, 1,3-dihydro-1-hydroxy-MFCD145847136-amino-1,3-dihydro-2,1-benzoxaborol-1-ol6-Amino-3H-2,1-benzoxaborol-1-ol5-Aminoboronphthalide

Show more names

SKL014EOS-60531Benzoboroxole6-Aminobenzo[c][1,2]oxaborol-1(3H)

1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-6-amine6-Amino-1-hydroxy-2,1-benzoxaborolane5-Amino-2-(hydroxymethyl)phenylboronic Acid Cyclic MonoesterCHEMBL41672666-Amino-2,1-benzoxaborol-1(3H)-olSCHEMBL597113SCHEMBL29523041USCKQKQTFCBECF-UHFFFAOYSA-N

Database identifiers

CAS: 117098-94-9
PubChem CID: 3770187
DTXSID: DTXSID20396179
ChEMBL: CHEMBL4167266
EC Number: 810-937-4
Nikkaji: J2.951.378C

Properties

Computed structural properties

Topological polar surface area: 55.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 148 °C · 148°C(lit.)
Boiling point: 329.5 · 329.5±52.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 7.27 · 7.27±0.20(Predicted)
form: powder to crystal
color: Light orange to Yellow to Green
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2931900090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses5-Aminoboronphthalide is used as a reactant in the preparation of 2,1-benzoxaborole peptide isoquinoline derivatives as HCV NS3 protease inhibitors. It is also used as reactant in the synthesis of nanocarrier for chemomechanically driven guest delivery fueled by intracellular ATP.