ethyl 2-aminopropanoate hydrochloride

• ChemBase ID: 152084
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: CCOC(=O)C(C)N.Cl
• Canonical SMILES: CCOC(=O)C(N)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H
• InChIKey: JCXLZWMDXJFOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-aminopropanoate hydrochloride
• IUPAC Traditional name: ethyl 2-aminopropanoate hydrochloride
• Synonyms: DL-Alanine ethyl ester hydrochloride; NSC 46032; D,L-Alanine Ethyl Ester Hydrochloride; DL-Ethyl 2-aMinopropanoate hydrochloride; ethyl 2-aminopropanoate hydrochloride; DL-丙氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 617-27-6
• EC Number: 210-507-0
• MDL Number: MFCD00013018
• Beilstein Number: 3654425
• PubChem SID: 24845824; 162246229
• PubChem CID: 102560

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

• Solubility: Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 85 - 87°C; 85-87 °C(lit.); 87-88°C
• Hydrophobicity(logP): 0.09

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 95%; 98%
• Linear Formula: CH3CH(NH2)COOC2H5 · HCl

DETAILS

Toronto Research Chemicals - A510575

Alanine derivative

REFERENCES

• Wenzel, T., et al.: Anal. Bioanal. Chem., 378, 1536 (2004)
• Piscitelli, F., et al.: J. Med. Chem., 52, 1922 (2004)