2-amino-2-(oxolan-3-yl)ethan-1-ol

• ChemBase ID: 812235
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(C(C1COCC1)N)O
• Canonical SMILES: OCC(C1COCC1)N
• InChI: InChI=1S/C6H13NO2/c7-6(3-8)5-1-2-9-4-5/h5-6,8H,1-4,7H2
• InChIKey: BYHDMZFKZJRAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(oxolan-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-2-(oxolan-3-yl)ethanol
• Synonyms: 2-AMINO-2-(TETRAHYDRO-FURAN-3-YL)-ETHANOL

Database IDs

• CAS Number: 889949-68-2

CALCULATED PROPERTIES

• Acid pKa: 15.114621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.247933
• LogD (pH = 7.4): -3.5582664
• Log P: -1.237019
• Molar Refractivity: 34.475 cm^3
• Polarizability: 13.90578 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%