(7-bromo-2H-1,3-benzodioxol-5-yl)methanamine

• ChemBase ID: 264071
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c12c(OCO2)cc(cc1Br)CN
• Canonical SMILES: NCc1cc(Br)c2c(c1)OCO2
• InChI: InChI=1S/C8H8BrNO2/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2H,3-4,10H2
• InChIKey: ZIQQORINAWIECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7-bromo-2H-1,3-benzodioxol-5-yl)methanamine
• IUPAC Traditional name: (7-bromo-2H-1,3-benzodioxol-5-yl)methanamine
• Synonyms: (7-bromo-2H-1,3-benzodioxol-5-yl)methanamine

Database IDs

• MDL Number: MFCD11182119
• PubChem SID: 164319981
• PubChem CID: 43143793

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.473844
• LogD (pH = 7.4): -0.38505942
• Log P: 1.4910003
• Molar Refractivity: 47.9211 cm^3
• Polarizability: 19.045866 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.993

Product Information

• Purity: 95%