(2R)-2-amino-2-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol

• ChemBase ID: 159920
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: C1(=NOC(C1)[C@H](N)CO)Cl
• Canonical SMILES: N[C@@H](C1CC(=NO1)Cl)CO
• InChI: InChI=1S/C5H9ClN2O2/c6-5-1-4(10-8-5)3(7)2-9/h3-4,9H,1-2,7H2/t3-,4?/m1/s1
• InChIKey: SRXOACYTVOWKEX-SYPWQXSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)ethan-1-ol
• IUPAC Traditional name: (2R)-2-amino-2-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)ethanol
• Synonyms: (βR)-β-Amino-3-chloro-4,5-dihydro-5-isoxazoleethanol (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162254055
• PubChem CID: 71313178

CALCULATED PROPERTIES

• Acid pKa: 15.0384245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.604655
• LogD (pH = 7.4): -2.2167132
• Log P: -0.7317855
• Molar Refractivity: 36.529 cm^3
• Polarizability: 14.757258 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Pale-Yellow Oil

DETAILS

Toronto Research Chemicals - A603390

Acivicin intermediate.