6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol

• ChemBase ID: 798167
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C1Cc2c(CC1N)cc(c(c2)O)O
• Canonical SMILES: NC1CCc2c(C1)cc(c(c2)O)O
• InChI: InChI=1S/C10H13NO2/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h4-5,8,12-13H,1-3,11H2
• InChIKey: ASXGAOFCKGHGMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol
• IUPAC Traditional name: 6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol
• Synonyms: 6-amino-5,6,7,8-tetrahydro-2,3-Naphthalenediol

Database IDs

• CAS Number: 53463-78-8

CALCULATED PROPERTIES

• Acid pKa: 10.228886
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6910726
• LogD (pH = 7.4): -1.0854207
• Log P: 0.60476804
• Molar Refractivity: 50.829 cm^3
• Polarizability: 19.543081 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%