1-Boc-5-cyano-1H-indole-2-boronic acid

HCID 4236497

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Basic information

CAS: 475102-15-9
Standard SMILES: CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(C#N)ccc21
InChIKey: AJWYBPNMPKTRDV-UHFFFAOYSA-N
Molecular formula: C14H15BN2O4
Average molar mass: 286.09 g/mol
Monoisotopic mass: 286.11248736

Names & identifiers

Preferred name: 1-Boc-5-cyano-1H-indole-2-boronic acid
IUPAC: [5-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
English name: 1-Boc-5-Cyanoindole-2-boronic acid
Molecular formula: C14H15BN2O4
Molecular weight: 286.09

Names & synonyms

475102-15-91-BOC-5-CYANO-1H-INDOLE-2-BORONIC ACID1-BOC-5-CYANOINDOLE-2-BORONIC ACID(1-(TERT-BUTOXYCARBONYL)-5-CYANO-1H-INDOL-2-YL)BORONIC ACID[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic AcidMFCD04114578(1-Boc-5-cyanoindol-2-yl)boronic acid5-Cyano-1H-indole-2-boronic acid, N-BOC protected[1-(tert-butoxycarbonyl)-5-cyano-1h-indol-2-yl]boronic acidSCHEMBL757548SCHEMBL29955533DTXSID60401110

Show more names

1-BOC-4-CYANOINDOLE1-BOC-5-CYANO-2-INDOLEBORONIC ACID1-Boc-5-cyano-1H-indole-2-bornic acidN-BOC-5-CYANO-1H-INDOLE-2-BORONIC ACID1-BOC-5-Cyano-1H-indol-2-ylboronic acid5-CYANOINDOLE-2-BORONIC ACID, BOC PROTECTED5-Cyano-1H-indole-2-boronicacid,N-BOCprotected98%

AJWYBPNMPKTRDV-UHFFFAOYSA-N1-(TERT-BUTOXYCARBONYL)-5-CYANO-1H-INDOL-2-YL-2-BORONIC ACIDAKOS015920261AB18593PS-9436SY321640DB-005690N-Boc-5-Cyanoindole-2-boronic acid, 97%

Database identifiers

CAS: 475102-15-9
PubChem CID: 4236497
DTXSID: DTXSID60401110
Nikkaji: J1.814.452B

Properties

Computed structural properties

Topological polar surface area: 95.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 454

Physicochemical properties

Melting point: 260 · 260-270
Boiling point: 509.1 · 509.1±60.0 °C(Predicted)
Density: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
form: solid
pka: 7.57 · 7.57±0.30(Predicted)
color: Beige
CAS DataBase Reference: 475102 · 475102-15-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Hazard Note: Irritant/Keep Cold
HS Code: 2933299090 · 2933299090