1-Boc-3-cyano-4-pyrrolidinone - CAS 175463-32-8
Catalog: |
BB013143 |
Product Name: |
1-Boc-3-cyano-4-pyrrolidinone |
CAS: |
175463-32-8 |
Synonyms: |
3-cyano-4-oxo-1-pyrrolidinecarboxylic acid tert-butyl ester; tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate |
IUPAC Name: | tert-butyl 3-cyano-4-oxopyrrolidine-1-carboxylate |
Description: | 1-Boc-3-cyano-4-pyrrolidinone (CAS# 175463-32-8) is used in the synthesis of new napthyridone antibacterials. Also used in the synthesis of gemifloxacin derivatives containing benzyloxime moiety. |
Molecular Weight: | 210.23 |
Molecular Formula: | C10H14N2O3 |
Canonical SMILES: | CC(C)(C)OC(=O)N1CC(C(=O)C1)C#N |
InChI: | InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3 |
InChI Key: | RKUQLKRPWWYRIG-UHFFFAOYSA-N |
Boiling Point: | 360.7 °C at 760 mmHg |
Density: | 1.18 g/cm3 |
MDL: | MFCD01318456 |
LogP: | 0.88388 |
GHS Hazard Statement: | H302+H312+H332 (14.29%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3782997-A1 | Fused pyrimidine compounds and pharmaceutical compositions thereof for the treatment of fibrotic diseases | 20190819 |
WO-2021032323-A1 | Fused pyrimidine compounds and pharmaceutical compositions thereof for the treatment of fibrotic diseases | 20190819 |
WO-2019215341-A1 | Furin inhibitors | 20180511 |
AU-2019267166-A1 | Furin inhibitors | 20180511 |
CN-112384509-A | Furin inhibitors | 20180511 |
PMID | Publication Date | Title | Journal |
21579160 | 20100417 | tert-Butyl 3-amino-2-methyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridine-5(4H)-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 334 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 210.10044231 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 210.10044231 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70.4 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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