(1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride

• ChemBase ID: 266147
• Molecular Formular: C7H9ClF3NO3
• Molecular Mass: 247.5994696
• Monoisotopic Mass: 247.02230549
• SMILES: C1([C@@H]2[C@H]1OC[C@H](N2)C(=O)O)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)[C@@H]1CO[C@@H]2[C@H](N1)C2C(F)(F)F.Cl
• InChI: InChI=1S/C7H8F3NO3.ClH/c8-7(9,10)3-4-5(3)14-1-2(11-4)6(12)13;/h2-5,11H,1H2,(H,12,13);1H/t2-,3?,4+,5-;/m0./s1
• InChIKey: OSKLTITWSXGODG-VXAWSFCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride
• Synonyms: (1S,4S,6R)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD14705913
• PubChem SID: 164322057
• PubChem CID: 47003462

CALCULATED PROPERTIES

• Acid pKa: 1.20446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5653186
• LogD (pH = 7.4): -2.9451673
• Log P: -2.5567648
• Molar Refractivity: 36.9767 cm^3
• Polarizability: 14.735164 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.313

Product Information

• Purity: 95%