methyl (2S)-3-[(1E)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylate
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Basic information
- CAS
170554-75-3- Standard SMILES
COC(=O)[C@H]1N=C1/C=C/CCCCCCCCCC=C(Br)Br- InChIKey
KUIICVNFNJTIGS-DMIOIOJGSA-N- Molecular formula
- C17H25Br2NO2
- Average molar mass
- 435.2 g/mol
- Monoisotopic mass
- 433.0252
Overview
Methyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate is an alpha-amino acid ester.
Names & identifiers
- Preferred name
- methyl (2S)-3-[(1E)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylate
- IUPAC
- methyl (2S)-3-[(1E)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylate
- English name
- antazirine
- Molecular formula
- C17H25Br2NO2
- Molecular weight
- 435.19
Names & synonyms
methyl (2S)-3-[(1E)-13,13-dibromotrideca-1,12-dienyl]-2H-azirine-2-carboxylatemethyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylateS-Antazirine(4E)-S-AntazirineCHEMBL541998SCHEMBL26642584CHEBI:183130LMSP01080044antazirine2H-Azirine-2-carboxylic acid, 3-[(1Z)-13,13-dibromo-1,12-tridecadien-1-yl]-, methyl ester, (2S)-
Database identifiers
- CAS
170554-75-3- PubChem CID
- 6444313
- ChEMBL
CHEMBL541998- ChEBI
CHEBI:183130- Nikkaji
- J692.305D
Properties
Computed structural propertiesFilling in
- XLogP
- 6.9
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 426
Experimental & physicochemical properties
LipidsLipids -> Sphingolipids [SP] -> Sphingoid bases [SP01] -> Sphingoid base analogs [SP0108]
Physicochemical properties
- Boiling point
- 442.951 · 442.951±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.402 · 1.402±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.805 · 2.805±0.40(predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Methyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate is an alpha-amino acid ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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