sodium 6-bromo-1,2-dimethylbicyclo[3.2.0]hept-6-ene-2-carboxylate

• ChemBase ID: 211319
• Molecular Formular: C10H12BrNaO2
• Molecular Mass: 267.09485
• Monoisotopic Mass: 265.99183591
• SMILES: C12(C(C(=O)[O-])(CCC2C(=C1)Br)C)C.[Na+]
• Canonical SMILES: BrC1=CC2(C1CCC2(C)C(=O)[O-])C.[Na+]
• InChI: InChI=1S/C10H13BrO2.Na/c1-9(8(12)13)4-3-6-7(11)5-10(6,9)2;/h5-6H,3-4H2,1-2H3,(H,12,13);/q;+1/p-1
• InChIKey: JRVMMTNZAMDSFB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-bromo-1,2-dimethylbicyclo[3.2.0]hept-6-ene-2-carboxylate
• IUPAC Traditional name: sodium 6-bromo-1,2-dimethylbicyclo[3.2.0]hept-6-ene-2-carboxylate

Database IDs

• PubChem SID: 164267229
• PubChem CID: 23692938

CALCULATED PROPERTIES

• Acid pKa: 3.6407132
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51749027
• LogD (pH = 7.4): -0.95483774
• Log P: 2.3735573
• Molar Refractivity: 65.0809 cm^3
• Polarizability: 20.6589 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds