{3-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl}methanamine

• ChemBase ID: 129722
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: COc1c(Br)cc(OC)c2c1CC2CN
• Canonical SMILES: COc1c(Br)cc(c2c1CC2CN)OC
• InChI: InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3
• InChIKey: MPBCKKVERDTCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl}methanamine
• IUPAC Traditional name: tcb-2
• Synonyms: TCB-2

Database IDs

• CAS Number: 912440-88-1
• PubChem SID: 162224011
• PubChem CID: 16046239; 16086382
• Wikipedia Title: TCB-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1927714
• LogD (pH = 7.4): -0.40976113
• Log P: 1.8111852
• Molar Refractivity: 62.9452 cm^3
• Polarizability: 24.34522 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled