3-{[(Butan-2-yl)amino]methyl}hexahydro-1H-pyrrolizine-1,2,7-triol
Basic information
- CAS
156205-80-0- Standard SMILES
CCC(C)NCC1C(O)C(O)C2C(O)CCN12- InChIKey
BZZIMQOCJVIRLX-UHFFFAOYSA-N- Molecular formula
- C12H24N2O3
- Average molar mass
- 244.33 g/mol
- Monoisotopic mass
- 244.17869263
Overview
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Names & identifiers
- Preferred name
- 3-{[(Butan-2-yl)amino]methyl}hexahydro-1H-pyrrolizine-1,2,7-triol
- IUPAC
- 3-[(butan-2-ylamino)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
- English name
- 1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(1-methylpropyl)aminomethyl-
- Molecular formula
- C12H24N2O3
- Molecular weight
- 244.33
Names & synonyms
156205-80-0BZZIMQOCJVIRLX-UHFFFAOYSA-NDTXSID607009183-{[(Butan-2-yl)amino]methyl}hexahydro-1H-pyrrolizine-1,2,7-triol1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(1-methylpropyl)aminomethyl-
Database identifiers
- CAS
156205-80-0- PubChem CID
- 53436634
- DTXSID
DTXSID60700918
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 404.2 · 404.2±28.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 13.89 · 13.89±0.70(Predicted)
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Related reactions
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Compound notes
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