N-Boc-5-bromoindoline - CAS 261732-38-1
Catalog: |
BB019164 |
Product Name: |
N-Boc-5-bromoindoline |
CAS: |
261732-38-1 |
Synonyms: |
5-bromo-2,3-dihydroindole-1-carboxylic acid tert-butyl ester; tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate |
IUPAC Name: | tert-butyl 5-bromo-2,3-dihydroindole-1-carboxylate |
Description: | N-Boc-5-bromoindoline (CAS# 261732-38-1) is used in the synthetic preparation of biologically active compounds such as selective human β3 adrenergic receptor agonists. |
Molecular Weight: | 298.18 |
Molecular Formula: | C13H16BrNO2 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CCC2=C1C=CC(=C2)Br |
InChI: | InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-5,8H,6-7H2,1-3H3 |
InChI Key: | UOCVSZYBRMGQOL-UHFFFAOYSA-N |
Boiling Point: | 362.854 °C at 760 mmHg |
Density: | 1.4 g/cm3 |
MDL: | MFCD08059280 |
LogP: | 3.81170 |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]; H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]; H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
TW-202045491-A | Azole derivatives | 20190220 |
WO-2020171146-A1 | Azole derivative | 20190220 |
CN-111471037-A | Allylamine compound and application thereof | 20190123 |
WO-2020099341-A1 | Antibiotic compounds, methods of manufacturing the same, pharmaceutical compositions containing the same and uses thereof | 20181112 |
CN-113272302-A | Antibiotic compounds, process for their manufacture, pharmaceutical compositions containing them and their use | 20181112 |
Complexity: | 300 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 297.03644 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 297.03644 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 29.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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