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

• ChemBase ID: 813367
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(CC(C1OCCC1)N)O
• Canonical SMILES: OC(=O)CC(C1CCCO1)N
• InChI: InChI=1S/C7H13NO3/c8-5(4-7(9)10)6-2-1-3-11-6/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: UBVYUGCUWLDKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(oxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(oxolan-2-yl)propanoic acid
• Synonyms: 3-AMINO-3-(TETRAHYDROFURAN-2-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9219782
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7039065
• LogD (pH = 7.4): -2.6960406
• Log P: -2.6953695
• Molar Refractivity: 38.6277 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%