(3S,4S)-3-amino-4-methylazetidin-2-one

• ChemBase ID: 290191
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: O=C1N[C@@H](C)[C@@H]1N
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]1N
• InChI: InChI=1S/C4H8N2O/c1-2-3(5)4(7)6-2/h2-3H,5H2,1H3,(H,6,7)/t2-,3-/m0/s1
• InChIKey: HEKIBZBEXRTFRP-HRFVKAFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-amino-4-methylazetidin-2-one
• IUPAC Traditional name: (3S,4S)-3-amino-4-methylazetidin-2-one
• Synonyms: (3S,4S)-3-Amino-4-methylazetidin-2-one

Database IDs

• CAS Number: 87791-62-6
• PubChem SID: 180675722
• PubChem CID: 13155287

CALCULATED PROPERTIES

• Acid pKa: 13.32873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5372038
• LogD (pH = 7.4): -1.8488749
• Log P: -1.2737358
• Molar Refractivity: 24.9174 cm^3
• Polarizability: 10.127871 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%