2-amino-8-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 814254
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1c(c2c(cc1)CCC(C2)(C(=O)O)N)Br
• Canonical SMILES: Brc1cccc2c1CC(N)(CC2)C(=O)O
• InChI: InChI=1S/C11H12BrNO2/c12-9-3-1-2-7-4-5-11(13,10(14)15)6-8(7)9/h1-3H,4-6,13H2,(H,14,15)
• InChIKey: YNRNQVWDZOVHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-8-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-amino-8-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 659736-98-8

CALCULATED PROPERTIES

• Acid pKa: 1.2635332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14417723
• LogD (pH = 7.4): 0.14201365
• Log P: 0.14415109
• Molar Refractivity: 60.6144 cm^3
• Polarizability: 23.673822 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%