bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine

• ChemBase ID: 260256
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: c12c(C(C1)CN)cccc2
• Canonical SMILES: NCC1Cc2c1cccc2
• InChI: InChI=1S/C9H11N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5-6,10H2
• InChIKey: UOQNRKZMXTYCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine
• IUPAC Traditional name: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine
• Synonyms: bicyclo[4.2.0]octa-1(6),2,4-trien-7-ylmethanamine

Database IDs

• CAS Number: 1005-19-2
• MDL Number: MFCD06213241
• PubChem SID: 164316166
• PubChem CID: 12370456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6520433
• LogD (pH = 7.4): -0.94615597
• Log P: 1.3577751
• Molar Refractivity: 42.396 cm^3
• Polarizability: 16.533798 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%