ethyl 3-aminopropanoate hydrochloride

• ChemBase ID: 6418
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(C(=O)OCC)CN.Cl
• Canonical SMILES: NCCC(=O)OCC.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H
• InChIKey: RJCGNNHKSNIUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-aminopropanoate hydrochloride
• IUPAC Traditional name: β-alanine ethyl ester hydrochloride
• Synonyms: β-Alanine ethyl ester hydrochloride; beta-Alanine ethyl ester hydrochloride; Ethyl 3-aminopropanoate hydrochloride; Ethyl 3-aminopropionate hydrochloride; β-Alanine ethyl ester hydrochloride; beta-Alanine ethyl ester hydrochloride; H-beta-Ala-OEt.HCl; 3-Aminopropionic acid ethyl ester hydrochloride; 3-氨基丙酸乙酯 盐酸盐; β-丙氨酸乙酯 盐酸盐; β-氨基丙酸乙酯 盐酸盐

Database IDs

• CAS Number: 4244-84-2
• EC Number: 224-203-0
• MDL Number: MFCD00012909
• Beilstein Number: 3559095
• PubChem SID: 160969725; 24845825; 24858480
• PubChem CID: 458475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3710017
• LogD (pH = 7.4): -2.273793
• Log P: -0.4077608
• Molar Refractivity: 30.2205 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C; 67-70 °C; 67-70 °C(lit.); 67-72°C; 70-72°C
• Hydrophobicity(logP): 0.13

Safety Information

• Storage Warning: HYGROSCOPIC; Hygroscopic; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (AT); 95%; 98%
• Grade: purum
• Impurities: ≤2% water
• Linear Formula: NH2CH2CH2COOCH2CH3 · HCl

DETAILS

Sigma Aldrich - 306142

Packaging
10, 50 g in glass bottle