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Molecule
Benzenebutanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βs)-
CAS: 138165-77-2 · C10H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138165-77-2
- Molecular Formula
- C10H14ClNO2
- Molecular Mass
- 215.68 g/mol
Identifiers
CAS Registry Number
138165-77-2
SMILES
Cl.N[C@H](CC(=O)O)Cc1ccccc1
InChI Key
MQTMGKGSJOPWJW-FVGYRXGTSA-N
InChI
InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1
Names and Synonyms
- Benzenebutanoic Acid, Β-Amino-, Hydrochloride (1:1), (Βs)- Systematic Name
- Benzenebutanoic acid, β-amino-, hydrochloride (1:1), (βS)- Synonym
- Benzenebutanoic acid, β-amino-, hydrochloride, (S)- Synonym
- Benzenebutanoic acid, β-amino-, hydrochloride, (βS)- Synonym
- (S)-3-Amino-4-phenylbutyric acid hydrochloride Synonym
- (S)-β-Aminobenzenebutanoic acid hydrochloride Synonym
- (S)-3-Amino-4-phenylbutanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.68 g/mol | CAS Common Chemistry |
| 215.677 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CC(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2.ClH/c11-9(7-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MQTMGKGSJOPWJW-FVGYRXGTSA-N | CAS Common Chemistry |
| Melting Point | 176-178 °C | CAS Common Chemistry |
| Name | Benzenebutanoic acid, β-amino-, hydrochloride (1:1), (βS)- | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.4529 | RDKit |
| Molar Refractivity | 57.62220000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 215.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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200 ppm
180
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140
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20
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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.
External Resources
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MW = 215.68 g/mol. Edit any field — others recompute live.
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