2-amino-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 814248
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1cc2c(c(c1)Br)CCC(C2)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCc2c(C1)cccc2Br
• InChI: InChI=1S/C11H12BrNO2/c12-9-3-1-2-7-6-11(13,10(14)15)5-4-8(7)9/h1-3H,4-6,13H2,(H,14,15)
• InChIKey: VZKGHJWZNXLHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-5-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-amino-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 365553-86-2

CALCULATED PROPERTIES

• Acid pKa: 1.2861199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14417754
• LogD (pH = 7.4): 0.14220132
• Log P: 0.14414737
• Molar Refractivity: 60.6144 cm^3
• Polarizability: 23.673819 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%