ethyl (2S)-2-aminopropanoate hydrochloride

• ChemBase ID: 84005
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: O=C([C@@H](N)C)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H/t4-;/m0./s1
• InChIKey: JCXLZWMDXJFOOI-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-aminopropanoate hydrochloride
• Synonyms: L-Ethyl 2-aminopropanoate hydrochloride; DL-ALANINE, ETHYL ESTER HCl; L-Alanine ethyl ester hydrochloride; H-Ala-OEt.HCl; L-alanine ethyl ester hydrochloride; L-ALANINE ETHYL ESTER; L-丙氨酸乙酯 盐酸盐; L-丙氨酸乙酯盐酸盐

Database IDs

• CAS Number: 1115-59-9; 115-59-9
• EC Number: 214-225-9
• MDL Number: MFCD00063662
• Beilstein Number: 3594395
• PubChem SID: 24888395; 162071121
• PubChem CID: 2724356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8947291
• LogD (pH = 7.4): -0.34745887
• Log P: -0.0760093
• Molar Refractivity: 30.015 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~80 °C; 74-78°C; 78-80 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +2.9±0.3°, c = 2.5% in H2O; [α]22/D +2.5°, c = 2.5 in H2O; +2.9 (c=2.5 in water)

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC); 97%; 98+%; 99%
• Grade: puriss.
• Impurities: ~1% water
• Linear Formula: CH3CH(NH2)COOC2H5 · HCl

DETAILS

MP Biomedicals - 02150268

Hydrochloride
Crystalline

MP Biomedicals - 05212431

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 855669

Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

• Condensation with aldehydes such as mesitaldehyde or 4-chlorobenzaldehyde gives imines which can be alkylated under liquid-liquid or solid-liquid phase-transfer conditions in a useful route to ɑ-methyl amino acids: Tetrahedron Lett., 23, 4259 (1982); Synthesis, 313 (1984).