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Molecule
Bapta
CAS: 85233-19-8 · C22H24N2O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85233-19-8
- Molecular Formula
- C22H24N2O10
- Molecular Mass
- 476.44 g/mol
Identifiers
CAS Registry Number
85233-19-8
SMILES
O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O
InChI Key
FTEDXVNDVHYDQW-UHFFFAOYSA-N
InChI
InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
Names and Synonyms
- Bapta Common Name
- Glycine, N,N′-[1,2-ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)- Synonym
- N,N′-[1,2-Ethanediylbis(oxy-2,1-phenylene)]bis[N-(carboxymethyl)glycine] Synonym
- 1,2-Bis(o-aminophenoxy)ethane-N,N,N′,N′-tetraacetic acid Synonym
- BAPTA Synonym
- 1,2-Bis(2-aminophenoxy)ethane-N,N,N′,N′-tetraacetic acid Synonym
- 2-[2-[2-[2-[Bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 476.44 g/mol | CAS Common Chemistry |
| 476.4380000000003 g/mol | RDKit | |
| 476.438 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/BAPTA | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(C=1C=CC=CC1OCCOC=2C=CC=CC2N(CC(=O)O)CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=FTEDXVNDVHYDQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | BAPTA | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 174.14 Ų | RDKit |
| 173.68 Ų | chempirical lib | |
| LogP | 1.0955999999999997 | RDKit |
| 1.0956 | RDKit | |
| Molar Refractivity | 118.8432000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 476.14309496799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 476.44 g/mol. Edit any field — others recompute live.
