3-[(2-ethoxyethyl)amino]-2-methylpropanoic acid hydrochloride

• ChemBase ID: 267659
• Molecular Formular: C8H18ClNO3
• Molecular Mass: 211.68642
• Monoisotopic Mass: 211.09752112
• SMILES: C(=O)(C(CNCCOCC)C)O.Cl
• Canonical SMILES: CCOCCNCC(C(=O)O)C.Cl
• InChI: InChI=1S/C8H17NO3.ClH/c1-3-12-5-4-9-6-7(2)8(10)11;/h7,9H,3-6H2,1-2H3,(H,10,11);1H
• InChIKey: DOYAWJUPMZNNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethoxyethyl)amino]-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: 3-[(2-ethoxyethyl)amino]-2-methylpropanoic acid hydrochloride
• Synonyms: 3-[(2-ethoxyethyl)amino]-2-methylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16547610
• PubChem SID: 164323569
• PubChem CID: 47003074

CALCULATED PROPERTIES

• Acid pKa: 3.912167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1052065
• LogD (pH = 7.4): -2.0975032
• Log P: -2.0968523
• Molar Refractivity: 45.844 cm^3
• Polarizability: 18.226551 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.851

Product Information

• Purity: 95%