3-[ethyl(methyl)amino]propanoic acid hydrochloride

• ChemBase ID: 33422
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CCN(CC)C)O.Cl
• Canonical SMILES: CN(CC)CCC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-7(2)5-4-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
• InChIKey: MDVQRLTUMLSHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(methyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[ethyl(methyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[Ethyl(methyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09864562
• PubChem SID: 160996729
• PubChem CID: 44118490

CALCULATED PROPERTIES

• Acid pKa: 4.010321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4780228
• LogD (pH = 7.4): -2.4684916
• Log P: -2.4676201
• Molar Refractivity: 35.5207 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -1.717

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%