3-amino-5,5-dimethyloxolan-2-one hydrochloride

• ChemBase ID: 242716
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C1(=O)OC(CC1N)(C)C.Cl
• Canonical SMILES: NC1CC(OC1=O)(C)C.Cl
• InChI: InChI=1S/C6H11NO2.ClH/c1-6(2)3-4(7)5(8)9-6;/h4H,3,7H2,1-2H3;1H
• InChIKey: JDRZWKRMDUPEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,5-dimethyloxolan-2-one hydrochloride
• IUPAC Traditional name: 3-amino-5,5-dimethyloxolan-2-one hydrochloride
• Synonyms: 3-amino-5,5-dimethyloxolan-2-one hydrochloride

Database IDs

• MDL Number: MFCD00137209
• PubChem SID: 164298626
• PubChem CID: 204141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9978043
• LogD (pH = 7.4): -0.4631919
• Log P: -0.20403872
• Molar Refractivity: 32.4712 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.494

Product Information

• Purity: 95%