2-(octyloxy)-2-oxoethan-1-aminium chloride

• ChemBase ID: 302341
• Molecular Formular: C10H22ClNO2
• Molecular Mass: 223.74018
• Monoisotopic Mass: 223.13390663
• SMILES: CCCCCCCCOC(=O)C[NH3+].[Cl-]
• Canonical SMILES: CCCCCCCCOC(=O)C[NH3+].[Cl-]
• InChI: InChI=1S/C10H21NO2.ClH/c1-2-3-4-5-6-7-8-13-10(12)9-11;/h2-9,11H2,1H3;1H
• InChIKey: OORFEZYGSYLFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octyloxy)-2-oxoethan-1-aminium chloride
• IUPAC Traditional name: 2-(octyloxy)-2-oxoethanaminium chloride
• Synonyms: Glycine n-octyl ester hydrochloride; 甘氨酸正辛酯.盐酸盐

Database IDs

• CAS Number: 39540-30-2
• MDL Number: MFCD00151827
• Beilstein Number: 3696405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.51543754
• LogD (pH = 7.4): 1.9278376
• Log P: 2.1005921
• Molar Refractivity: 64.3429 cm^3
• Polarizability: 21.37605 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-72°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%