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Bis-Tris Propane
CAS: 64431-96-5 | C11H26N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64431-96-5
Molecular Formula:
C11H26N2O6
Molecular Mass:
282.34 g/mol
Names and Synonyms:
Bis-Tris Propane
1,3-Propanediol, 2,2′-(1,3-propanediyldiimino)bis[2-(hydroxymethyl)-
2,2′-(1,3-Propanediyldiimino)bis[2-(hydroxymethyl)-1,3-propanediol]
Bis-tris propane
1,3-Bis[tris(hydroxymethyl)methylamino]propane
BTP
NSC 610927
1,3-Bis[1,1-bis(hydroxymethyl)-2-hydroxyethylamino]propane
2-[3-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]propylamino]-2-(hydroxymethyl)propane-1,3-diol
Identifiers:
SMILES:
OCC(CO)(CO)NCCCNC(CO)(CO)CO
InChI:
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.34 g/mol | CAS Common Chemistry |
| 282.337 g/mol | RDKit | |
| 282.179086552 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bis-tris_propane | CAS Common Chemistry |
| Canonical SMILES | OCC(NCCCNC(CO)(CO)CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HHKZCCWKTZRCCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis-tris propane | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 145.44 Ų | RDKit |
| LogP | -4.012899999999996 | RDKit |
| Molar Refractivity | 68.59920000000004 | RDKit |
