3-[2-(methoxycarbonyl)-4-nitrophenyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

• ChemBase ID: 51242
• Molecular Formular: C14H14N2O6
• Molecular Mass: 306.27076
• Monoisotopic Mass: 306.08518618
• SMILES: N1(C(C2C(C2)C1)C(=O)O)c1c(cc([N+](=O)[O-])cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CC2C(C1C(=O)O)C2)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O6/c1-22-14(19)10-5-8(16(20)21)2-3-11(10)15-6-7-4-9(7)12(15)13(17)18/h2-3,5,7,9,12H,4,6H2,1H3,(H,17,18)
• InChIKey: NPNZWNCDQBAUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methoxycarbonyl)-4-nitrophenyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• IUPAC Traditional name: 3-[2-(methoxycarbonyl)-4-nitrophenyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• Synonyms: 3-[2-(Methoxycarbonyl)-4-nitrophenyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

Database IDs

• MDL Number: MFCD16140291
• PubChem SID: 162056005
• PubChem CID: 50853224

CALCULATED PROPERTIES

• Acid pKa: 3.0310273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4920779
• LogD (pH = 7.4): -1.5286522
• Log P: 1.942139
• Molar Refractivity: 75.7475 cm^3
• Polarizability: 28.048803 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169 (dec) °C; 168-169°Cdec

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%