3-[(2-hydroxyethyl)amino]butanoic acid

• ChemBase ID: 271597
• Molecular Formular: C6H13NO3
• Molecular Mass: 147.17232
• Monoisotopic Mass: 147.08954328
• SMILES: C(=O)(CC(NCCO)C)O
• Canonical SMILES: OCCNC(CC(=O)O)C
• InChI: InChI=1S/C6H13NO3/c1-5(4-6(9)10)7-2-3-8/h5,7-8H,2-4H2,1H3,(H,9,10)
• InChIKey: YCDYKUAFLILKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12132016
• PubChem SID: 164327507
• PubChem CID: 21251713

CALCULATED PROPERTIES

• Acid pKa: 3.7941523
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2295086
• LogD (pH = 7.4): -3.2239575
• Log P: -3.2232523
• Molar Refractivity: 36.1885 cm^3
• Polarizability: 14.5027485 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -3.002

Product Information

• Purity: 95%