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Molecule
2-Naphthalenepropanoic Acid, Α-Amino-, Hydrochloride (1:1), (Αs)-
CAS: 122745-12-4 · C13H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122745-12-4
- Molecular Formula
- C13H14ClNO2
- Molecular Mass
- 251.71 g/mol
Identifiers
CAS Registry Number
122745-12-4
SMILES
Cl.N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChI Key
QXEYSNIVQNSZGX-YDALLXLXSA-N
InChI
InChI=1S/C13H13NO2.ClH/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7,12H,8,14H2,(H,15,16);1H/t12-;/m0./s1
Names and Synonyms
- 2-Naphthalenepropanoic Acid, Α-Amino-, Hydrochloride (1:1), (Αs)- Synonym
- 2-Naphthalenepropanoic acid, α-amino-, hydrochloride (1:1), (αS)- Synonym
- 2-Naphthalenepropanoic acid, α-amino-, hydrochloride, (S)- Synonym
- 2-Naphthalenepropanoic acid, α-amino-, hydrochloride, (αS)- Synonym
- (2S)-2-Amino-3-(naphthalen-2-yl)propanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.71 g/mol | CAS Common Chemistry |
| 251.713 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO2.ClH/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9;/h1-7,12H,8,14H2,(H,15,16);1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXEYSNIVQNSZGX-YDALLXLXSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenepropanoic acid, α-amino-, hydrochloride (1:1), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.2159999999999997 | RDKit |
| 2.216 | RDKit | |
| Molar Refractivity | 70.51120000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 251.071306368 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 |
|---|
200 ppm
180
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20
0 ppm
| 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 = 251.71 g/mol. Edit any field — others recompute live.
