6-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 804940
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1Cc2c(CC1N)ccc(c2)C(=O)O
• Canonical SMILES: NC1CCc2c(C1)ccc(c2)C(=O)O
• InChI: InChI=1S/C11H13NO2/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-2,5,10H,3-4,6,12H2,(H,13,14)
• InChIKey: FVJJWSHIWHZUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: 6-AMINO-5,6,7,8-TETRAHYDRONAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 149506-14-9

CALCULATED PROPERTIES

• Acid pKa: 4.138326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6882923
• LogD (pH = 7.4): -0.6741147
• Log P: -0.6738522
• Molar Refractivity: 54.1234 cm^3
• Polarizability: 20.658016 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%