![Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1«alpha»,7(2R*,3R*),7a«alpha»]]-](/cid/27-834-6/Butanoic-acid-2-3-dihydroxy-2-1-methylethyl-2-3-5-7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl-methyl-ester-1S-1-alpha-7-2R-3R-7a-alpha.png "Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1«alpha»,7(2R*,3R*),7a«alpha»]]-")
- InChI
- InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3
- InChI Key
- SFVVQRJOGUKCEG-UHFFFAOYSA-N
- Formula
- C15H25NO5
- SMILES
-
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)
C12)C(C)O - Molecular Weight1
- 299.36
- CAS
- 480-83-1
- Other Names
-
- Echinatine
- Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1«alpha»,7(2R,3S),7a«alpha»))-
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| log10WS | -1.17 | Crippen Calculated Property | |
| logPoct/wat | -0.327 | Crippen Calculated Property | |
| McVol | 231.220 | ml/mol | McGowan Calculated Property |
| Inp | [2170.00; 2175.00] |
|
|
| Inp | 2170.00 | NIST | |
| Inp | 2175.00 | NIST | |
| Inp | 2172.00 | NIST | |
| Inp | 2172.00 | NIST |
Similar Compounds
Sources
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.