(1-(tert-Butoxycarbonyl)-5-nitro-1H-indol-2-yl)boronic acid
Basic information
- CAS
1000068-67-6- Standard SMILES
CC(C)(C)OC(=O)n1c(B(O)O)cc2cc([N+](=O)[O-])ccc21- InChIKey
XALVHLSGJNNUFQ-UHFFFAOYSA-N- Molecular formula
- C13H15BN2O6
- Average molar mass
- 306.08 g/mol
- Monoisotopic mass
- 306.1023164
Names & identifiers
- Preferred name
- (1-(tert-Butoxycarbonyl)-5-nitro-1H-indol-2-yl)boronic acid
- IUPAC
- [1-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitroindol-2-yl]boronic acid
- English name
- 1H-Indole-1-carboxylic acid, 2-borono-5-nitro-, 1-(1,1-dimethylethyl) ester
- Molecular formula
- C13H15BN2O6
- Molecular weight
- 306.08
Names & synonyms
1000068-67-61H-Indole-1-carboxylic acid, 2-borono-5-nitro-, 1-(1,1-dimethylethyl) ester(1-(tert-Butoxycarbonyl)-5-nitro-1H-indol-2-yl)boronic acid{1-[(tert-butoxy)carbonyl]-5-nitro-1H-indol-2-yl}boronic acid[1-(tert-butoxycarbonyl)-5-nitro-1H-indol-2-yl]boronic acidSCHEMBL2930636XALVHLSGJNNUFQ-UHFFFAOYSA-NDTXSID901176489(1-{[(2-methyl-2-propanyl)oxy]carbonyl}-5-nitro-1H-indol-2-yl)boronic acid1H-Indole-1-carboxylic acid,2-borono-5-nitro-,1-(1,1-dimethylethyl)esterEN300-12582295(1-(tert-Butoxycarbonyl)-5-nitro-1H-indol-2-yl)boronicacid
Show more names
1-(1,1-Dimethylethyl) 2-borono-5-nitro-1H-indole-1-carboxylate[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-nitroindol-2-yl]boronic acid
Database identifiers
- CAS
1000068-67-6- PubChem CID
- 68445239
- DTXSID
DTXSID901176489
Properties
Computed structural properties
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 447
Physicochemical properties
- Boiling point
- 517.8 · 517.8±60.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 7.43 · 7.43±0.30(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…