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Molecule
Benzeneacetic Acid, Α-Amino-2-Chloro-, Methyl Ester, (Αs)-, (2R,3R)-2,3-Dihydroxybutanedioate (1:1)
CAS: 141109-15-1 · C13H16ClNO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141109-15-1
- Molecular Formula
- C13H16ClNO8
- Molecular Mass
- 349.72 g/mol
Identifiers
CAS Registry Number
141109-15-1
SMILES
COC(=O)[C@@H](N)c1ccccc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChI Key
FVKGOSHITUHKGR-YIDNRZKSSA-N
InChI
InChI=1S/C9H10ClNO2.C4H6O6/c1-13-9(12)8(11)6-4-2-3-5-7(6)10;5-1(3(7)8)2(6)4(9)10/h2-5,8H,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1
Names and Synonyms
- Benzeneacetic Acid, Α-Amino-2-Chloro-, Methyl Ester, (Αs)-, (2R,3R)-2,3-Dihydroxybutanedioate (1:1) Synonym
- Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (+)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.72 g/mol | CAS Common Chemistry |
| 349.72300000000007 g/mol | RDKit | |
| 349.723 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.O=C(OC)C(N)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO2.C4H6O6/c1-13-9(12)8(11)6-4-2-3-5-7(6)10;5-1(3(7)8)2(6)4(9)10/h2-5,8H,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FVKGOSHITUHKGR-YIDNRZKSSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 167.38 Ų | RDKit |
| LogP | -0.6097999999999999 | RDKit |
| -0.6098 | RDKit | |
| Molar Refractivity | 77.68160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 349.0564441519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 349.72 g/mol. Edit any field — others recompute live.
