2-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride

• ChemBase ID: 160013
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C1c2c(C(=O)C(C1)N)cc(cc2)OC.Cl
• Canonical SMILES: COc1ccc2c(c1)C(=O)C(CC2)N.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c1-14-8-4-2-7-3-5-10(12)11(13)9(7)6-8;/h2,4,6,10H,3,5,12H2,1H3;1H
• InChIKey: ABXKUEIHKUBYLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride
• IUPAC Traditional name: 2-amino-7-methoxy-3,4-dihydro-2H-naphthalen-1-one hydrochloride
• Synonyms: 2-Amino-3,4-dihydro-7-methoxy-1(2H)-naphthalenone Hydrochloride; 2-Amino-3,4-dihydro-7-methoxy-2H-1-naphthalenone, Hydrochloride

Database IDs

• CAS Number: 2472-16-4
• PubChem SID: 162254148
• PubChem CID: 13479862

CALCULATED PROPERTIES

• Acid pKa: 18.494823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87414706
• LogD (pH = 7.4): 0.75786626
• Log P: 1.1455057
• Molar Refractivity: 53.9396 cm^3
• Polarizability: 21.055424 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: Yellow Solid
• Melting Point: >200°C dec.

Safety Information

• Storage Condition: -20°C Freezer

REFERENCES

• Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)