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Molecule
1,2-Benzenediol, 4-(2-Amino-1-Hydroxyethyl)-, (2R,3R)-2,3-Dihydroxybutanedioate (1:1)
CAS: 3414-63-9 · C12H17NO9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3414-63-9
- Molecular Formula
- C12H17NO9
- Molecular Mass
- 319.27 g/mol
Identifiers
CAS Registry Number
3414-63-9
SMILES
NCC(O)c1ccc(O)c(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
WNPNNLQNNJQYFA-LREBCSMRSA-N
InChI
InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- 1,2-Benzenediol, 4-(2-Amino-1-Hydroxyethyl)-, (2R,3R)-2,3-Dihydroxybutanedioate (1:1) Synonym
- 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Benzyl alcohol, α-(aminomethyl)-3,4-dihydroxy-, (±)-, tartrate (1:1) (salt) Synonym
- 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- dl-Noradrenaline bitartrate Synonym
- dl-Norepinephrine bitartrate Synonym
- (±)-Norepinephrine bitartrate Synonym
- (±)-Noradrenaline bitartrate Synonym
- DL-Noradrenaline L-bitartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.27 g/mol | CAS Common Chemistry |
| 319.266 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1O)C(O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WNPNNLQNNJQYFA-LREBCSMRSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C @ Solvent: Methanol, 95% | CAS Common Chemistry |
| Name | 1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 201.76999999999998 Ų | RDKit |
| 201.77 Ų | RDKit | |
| LogP | -2.0326999999999997 | RDKit |
| -2.0327 | RDKit | |
| Molar Refractivity | 71.07100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 319.090331124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 319.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H17NO9.
