3-[(2-hydroxyethyl)(methyl)amino]propanoic acid

• ChemBase ID: 234942
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: C(=O)(CCN(CCO)C)O
• Canonical SMILES: OCCN(CCC(=O)O)C
• InChI: InChI=1S/C6H13NO3/c1-7(4-5-8)3-2-6(9)10/h8H,2-5H2,1H3,(H,9,10)
• InChIKey: QEBLLSSGRQCVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)(methyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)(methyl)amino]propanoic acid
• Synonyms: 3-[(2-hydroxyethyl)(methyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09716816
• PubChem SID: 164290852
• PubChem CID: 17834763

CALCULATED PROPERTIES

• Acid pKa: 3.6946967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5178487
• LogD (pH = 7.4): -3.5181825
• Log P: -3.5141907
• Molar Refractivity: 37.0644 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): -2.661

Product Information

• Purity: 95%