3-amino-1-phenylazetidin-2-one hydrochloride

• ChemBase ID: 249092
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N1(C(=O)C(C1)N)c1ccccc1.Cl
• Canonical SMILES: NC1CN(C1=O)c1ccccc1.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-8-6-11(9(8)12)7-4-2-1-3-5-7;/h1-5,8H,6,10H2;1H
• InChIKey: ZYAIPOQTPMGQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenylazetidin-2-one hydrochloride
• IUPAC Traditional name: 3-amino-1-phenylazetidin-2-one hydrochloride
• Synonyms: 3-amino-1-phenylazetidin-2-one hydrochloride

Database IDs

• PubChem SID: 164305002
• PubChem CID: 71758660

CALCULATED PROPERTIES

• Acid pKa: 15.769575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8584685
• LogD (pH = 7.4): -0.21654929
• Log P: 0.19132376
• Molar Refractivity: 45.1729 cm^3
• Polarizability: 17.843868 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%