1-amino-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 273215
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(c2c(cc(cc2)OC)CCC1)(C(=O)O)N
• Canonical SMILES: COc1ccc2c(c1)CCCC2(N)C(=O)O
• InChI: InChI=1S/C12H15NO3/c1-16-9-4-5-10-8(7-9)3-2-6-12(10,13)11(14)15/h4-5,7H,2-3,6,13H2,1H3,(H,14,15)
• InChIKey: DQSOGXBMZXYQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-amino-6-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-amino-6-methoxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD09942222
• PubChem SID: 164329125
• PubChem CID: 19389968

CALCULATED PROPERTIES

• Acid pKa: 1.955769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6260194
• LogD (pH = 7.4): -0.6333096
• Log P: -0.62615466
• Molar Refractivity: 59.3008 cm^3
• Polarizability: 23.28839 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%