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

• ChemBase ID: 240618
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: c12c(C(CCC1=O)N)cccc2.Cl
• Canonical SMILES: O=C1CCC(c2c1cccc2)N.Cl
• InChI: InChI=1S/C10H11NO.ClH/c11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-4,9H,5-6,11H2;1H
• InChIKey: IIOKUAPPHSSBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22380374
• PubChem SID: 164296528
• PubChem CID: 20327320

CALCULATED PROPERTIES

• Acid pKa: 15.712377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9813768
• LogD (pH = 7.4): -0.7271175
• Log P: 0.9434318
• Molar Refractivity: 47.4997 cm^3
• Polarizability: 18.5447 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%