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Benzenepropanoic Acid, Β-Amino-Α-Hydroxy-, Hydrochloride (1:1), (Αr,Βs)-
CAS: 132201-32-2 | C9H12ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
132201-32-2
Molecular Formula:
C9H12ClNO3
Molecular Mass:
217.65 g/mol
Names and Synonyms:
Benzenepropanoic Acid, Β-Amino-Α-Hydroxy-, Hydrochloride (1:1), (Αr,Βs)-
Benzenepropanoic acid, β-amino-α-hydroxy-, hydrochloride (1:1), (αR,βS)-
Benzenepropanoic acid, β-amino-α-hydroxy-, hydrochloride, [R-(R*,S*)]-
Benzenepropanoic acid, β-amino-α-hydroxy-, hydrochloride, (αR,βS)-
(2R,3S)-3-Phenylisoserine hydrochloride
Identifiers:
SMILES:
Cl.N[C@@H](c1ccccc1)[C@@H](O)C(=O)O
InChI:
InChI=1S/C9H11NO3.ClH/c10-7(8(11)9(12)13)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H/t7-,8+;/m0./s1
Key Properties
Melting Point
222-224 °C (decomp)
CAS Common Chemistry
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 | 217.65 g/mol | CAS Common Chemistry |
| 217.652 g/mol | RDKit | |
| 217.050570924 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(O)C(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3.ClH/c10-7(8(11)9(12)13)6-4-2-1-3-5-6;/h1-5,7-8,11H,10H2,(H,12,13);1H/t7-,8+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OTJZSGZNPDLQAJ-KZYPOYLOSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C (decomp) | CAS Common Chemistry |
| Name | Benzenepropanoic acid, β-amino-α-hydroxy-, hydrochloride (1:1), (αR,βS)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.5537000000000001 | RDKit |
| Molar Refractivity | 54.26100000000002 | RDKit |
