2-amino-7-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 804612
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: c1(cc2c(cc1)CCC(C2)(C(=O)O)N)Br
• Canonical SMILES: NC1(Cc2cc(Br)ccc2CC1)C(=O)O
• InChI: InChI=1S/C11H12BrNO2/c12-9-2-1-7-3-4-11(13,10(14)15)6-8(7)5-9/h1-2,5H,3-4,6,13H2,(H,14,15)
• InChIKey: KUEQITHPTZKVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-7-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-AMINO-7-BROMO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 659736-95-5

CALCULATED PROPERTIES

• Acid pKa: 1.2869228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14417756
• LogD (pH = 7.4): 0.14220172
• Log P: 0.14414728
• Molar Refractivity: 60.6144 cm^3
• Polarizability: 23.673115 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%