2-amino-3-(oxolan-3-yl)propanoic acid

• ChemBase ID: 279334
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(C(CC1COCC1)N)O
• Canonical SMILES: OC(=O)C(CC1COCC1)N
• InChI: InChI=1S/C7H13NO3/c8-6(7(9)10)3-5-1-2-11-4-5/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: OTUZUAJROYEUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(oxolan-3-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(oxolan-3-yl)propanoic acid
• Synonyms: 2-amino-3-(oxolan-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD14691662
• PubChem SID: 164335244
• PubChem CID: 54595246

CALCULATED PROPERTIES

• Acid pKa: 2.3206751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7761226
• LogD (pH = 7.4): -2.7789814
• Log P: -2.776045
• Molar Refractivity: 39.0422 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -3.302

Product Information

• Purity: 95%