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Molecule
Metaraminol Bitartrate
CAS: 33402-03-8 · C13H19NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33402-03-8
- Molecular Formula
- C13H19NO8
- Molecular Mass
- 317.29 g/mol
Identifiers
CAS Registry Number
33402-03-8
SMILES
C[C@H](N)[C@H](O)c1cccc(O)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
VENXSELNXQXCNT-IJYXXVHRSA-N
InChI
InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1
Names and Synonyms
- Metaraminol Bitartrate Common Name
- Benzenemethanol, α-[(1S)-1-aminoethyl]-3-hydroxy-, (αR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Benzyl alcohol, α-(1-aminoethyl)-m-hydroxy-, (-)-, tartrate (1:1) (salt) Synonym
- Benzenemethanol, α-(1-aminoethyl)-3-hydroxy-, [R-(R*,S*)]-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Benzenemethanol, α-[(1S)-1-aminoethyl]-3-hydroxy-, (αR)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (salt) Synonym
- Aramine Synonym
- Metaraminol bitartrate Synonym
- (-)-Metaraminol bitartrate Synonym
- Metaraminol tartrate Synonym
- Metaradrine bitartrate Synonym
- Aramine (sympathomimetic) Synonym
- Metaraminol hydrogen tartrate Synonym
- Pressorol Synonym
- Icoral B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.29 g/mol | CAS Common Chemistry |
| 317.29400000000004 g/mol | RDKit | |
| 317.294 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.OC1=CC=CC(=C1)C(O)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VENXSELNXQXCNT-IJYXXVHRSA-N | CAS Common Chemistry |
| Melting Point | 176-177 °C | CAS Common Chemistry |
| Name | Metaraminol bitartrate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 181.54 Ų | RDKit |
| LogP | -1.3497999999999999 | RDKit |
| -1.3498 | RDKit | |
| Molar Refractivity | 74.00120000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 317.111066568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 317.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO8.
