2-amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 798667
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: c1c(c2c(c(c1)OC)CCC(C2)(C(=O)O)N)OC
• Canonical SMILES: COc1ccc(c2c1CC(N)(CC2)C(=O)O)OC
• InChI: InChI=1S/C13H17NO4/c1-17-10-3-4-11(18-2)9-7-13(14,12(15)16)6-5-8(9)10/h3-4H,5-7,14H2,1-2H3,(H,15,16)
• InChIKey: SVFFDKYNFVUNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-Naphthalenecarboxylic acid

Database IDs

• CAS Number: 99907-84-3

CALCULATED PROPERTIES

• Acid pKa: 1.8018441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9398953
• LogD (pH = 7.4): -0.9421762
• Log P: -0.9399109
• Molar Refractivity: 65.918 cm^3
• Polarizability: 25.901854 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%