3-amino-5-methyloxolan-2-one

• ChemBase ID: 250734
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)OC(CC1N)C
• Canonical SMILES: CC1OC(=O)C(C1)N
• InChI: InChI=1S/C5H9NO2/c1-3-2-4(6)5(7)8-3/h3-4H,2,6H2,1H3
• InChIKey: WORFHQJFGHUFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyloxolan-2-one
• IUPAC Traditional name: 3-amino-5-methyloxolan-2-one
• Synonyms: 3-amino-5-methyldihydrofuran-2(3H)-one

Database IDs

• MDL Number: MFCD07837411
• PubChem SID: 164306644
• PubChem CID: 14021582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2863512
• LogD (pH = 7.4): -0.7476476
• Log P: -0.4846154
• Molar Refractivity: 27.833 cm^3
• Polarizability: 11.534429 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.013

Product Information

• Purity: 95%