(1S)-5-bromo-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 808675
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: N[C@@H]1c2cccc(c2CCC1)Br
• Canonical SMILES: N[C@H]1CCCc2c1cccc2Br
• InChI: InChI=1S/C10H12BrN/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5,10H,2-3,6,12H2/t10-/m0/s1
• InChIKey: ZJHZHNDFXRZWHW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-5-bromo-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: (1S)-5-bromo-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: (S)-5-BROMO-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YLAMINE

Database IDs

• CAS Number: 676136-31-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1463924
• LogD (pH = 7.4): 0.64845204
• Log P: 2.8565598
• Molar Refractivity: 54.336 cm^3
• Polarizability: 21.121027 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%