Basic information
- CAS
127414-85-1- Standard SMILES
O[C@H]1[C@@H](O)C2(O)CCC(N2)[C@@H]1O- InChIKey
FXFBVZOJVHCEDO-NMACYSKISA-N- Molecular formula
- C7H13NO4
- Average molar mass
- 175.18 g/mol
- Monoisotopic mass
- 175.0844579
Overview
Calystegin B2 is a member of piperidines.
Names & identifiers
- Preferred name
- Calystegin B2
- IUPAC
- (2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
- English name
- calystegine B(2)
- Molecular formula
- C7H13NO4
- Molecular weight
- 175.18
Names & synonyms
Calystegin B2(2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrolC10851AC1L9DU28-azabicyclo[3.2.1]octane-1,2,3,4-tetrolCHEBI:3337orb1990793DTXSID60925886(2S,3R,4R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrolAKOS040736063T126111Q27106031
Show more names
Nortropanolinecalystegine B(2)2-Epicalystegine B3(1R,2S,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2S,3R,4S,5R)-
Database identifiers
- CAS
127414-85-1- PubChem CID
- 443000
- DTXSID
DTXSID60925886- ChEBI
CHEBI:3337
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 93 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 200
Physicochemical properties
- Boiling point
- 341 · 341.0±42.0 °C(Predicted)
- Density
- 1.722 · 1.722
- pka
- 13.45 · 13.45±0.70(Predicted)
Chemistry & industry
Suppliers8 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
ALB Technology Limited702-983-3769 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海佰世凯生物科技有限公司021-20908456 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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