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

• ChemBase ID: 271261
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C1(=O)c2c(CCC1N)cccc2.Cl
• Canonical SMILES: NC1CCc2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C10H11NO.ClH/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;/h1-4,9H,5-6,11H2;1H
• InChIKey: UIZWHUHXZRJJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride
• IUPAC Traditional name: 2-amino-3,4-dihydro-2H-naphthalen-1-one hydrochloride
• Synonyms: 2-amino-1,2,3,4-tetrahydronaphthalen-1-one hydrochloride

Database IDs

• MDL Number: MFCD11506041
• PubChem SID: 164327171
• PubChem CID: 12480535

CALCULATED PROPERTIES

• Acid pKa: 18.639404
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7345821
• LogD (pH = 7.4): 0.9034746
• Log P: 1.303177
• Molar Refractivity: 47.4764 cm^3
• Polarizability: 18.546083 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%