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

• ChemBase ID: 808960
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1c(c2c(cc1)CCC(C2)(C(=O)O)N)OC
• Canonical SMILES: COc1cccc2c1CC(N)(CC2)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-16-10-4-2-3-8-5-6-12(13,11(14)15)7-9(8)10/h2-4H,5-7,13H2,1H3,(H,14,15)
• InChIKey: BGWOJKDTFULIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-8-methoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-AMINO-8-METHOXY-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 67544-71-2

CALCULATED PROPERTIES

• Acid pKa: 2.0383322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7822082
• LogD (pH = 7.4): -0.78431815
• Log P: -0.7821848
• Molar Refractivity: 59.4548 cm^3
• Polarizability: 23.366085 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%