Basic information
- CAS
401941-54-6- Standard SMILES
O=C([C@@H]1COc2ccccc2O1)N1CCNCC1- InChIKey
FLUPDJNTYCSBJZ-LBPRGKRZSA-N- Molecular formula
- C13H16N2O3
- Average molar mass
- 248.28 g/mol
- Monoisotopic mass
- 248.11609238
Names & identifiers
- Preferred name
- (S)-1,4-Benzodioxan-2-carboxypiperazine
- IUPAC
- [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-ylmethanone
- English name
- (S)-1,4-Benzodioxan-2-carboxypiperazine
- Molecular formula
- C13H16N2O3
- Molecular weight
- 248.28
Names & synonyms
(S)-1,4-Benzodioxan-2-carboxypiperazine401941-54-6(S)-(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-ylmethanoneMFCD03426389Piperazine, 1-[[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]carbonyl]-9UA2PVP5JCDTXSID20351046(S)-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-piperazin-1-yl-methanoneAKOS015963245AS-37384(2,3-Dihydro-1,4-benzodioxin-2-yl)(piperazin-1-yl)methanone--hydrogen chloride (1/1)
Show more names
(S)-N-(1,4-benzodioxan-2-carbonyl)piperazineREF DUPL: (S)-1,4-Benzodioxan-2-carboxypiperazine(S)-1,4-Benzodioxan-2-carboxypiperazine, CAS 401941-54-6Methanone, [(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-1-piperazinyl-
1,4-Benzodioxan-2-carboxypiperazine, (S)-CS-0171460(s)-1-(1,4-benzodioxan-2-carboxy)piperazineF011432N-1,4-benzodioxane-2-carbonyl piperazine, (S)-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl](piperazin-1-yl)methanone[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-1-piperazinylmethanone[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-piperazin-1-yl-methanone
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 129 · 129-132oC
- Boiling point
- 437.2 · 437.2±45.0 °C(Predicted)
- Density
- 1.246 · 1.246±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 8.32 · 8.32±0.10(Predicted)
- form
- Solid
- color
- White
- CAS DataBase Reference
- 401941 · 401941-54-6(CAS DataBase Reference)
Chemistry & industry
Applications
Uses(S)-1,4-Benzodioxan-2-carboxypiperazine is the key chiral intermediate for the synthesis of (S)-doxazosin (D537500, Mesylate salt), a selective α1-adrenoceptor antagonist. Doxazosin relaxes smooth muscles of the prostate.
Suppliers8 total
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Related reactions
0 records
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Compound notes
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