ethyl 4-aminobutanoate hydrochloride

• ChemBase ID: 146214
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: CCOC(=O)CCCN.Cl
• Canonical SMILES: NCCCC(=O)OCC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-2-9-6(8)4-3-5-7;/h2-5,7H2,1H3;1H
• InChIKey: CXVQSUBJMYZELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-aminobutanoate hydrochloride
• IUPAC Traditional name: ethyl 4-aminobutanoate hydrochloride
• Synonyms: Ethyl 4-aminobutyrate hydrochloride; ethyl 4-aminobutanoate hydrochloride; 4-氨基丁酸乙酯 盐酸盐

Database IDs

• CAS Number: 6937-16-2
• EC Number: 230-063-1
• MDL Number: MFCD00012915
• PubChem SID: 24864335; 162240413
• PubChem CID: 12649661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.142755
• LogD (pH = 7.4): -2.7133982
• Log P: -0.1190996
• Molar Refractivity: 34.9755 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 89-91 °C(lit.)
• Hydrophobicity(logP): 0.48

Safety Information

• RTECS: ES6650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: H2N(CH2)3CO2C2H5·HCl

DETAILS

Sigma Aldrich - 390666

Packaging
5, 25 g in glass bottle