1-[amino(phenyl)methyl]naphthalen-2-ol hydrochloride

• ChemBase ID: 238552
• Molecular Formular: C17H16ClNO
• Molecular Mass: 285.76804
• Monoisotopic Mass: 285.09204182
• SMILES: c1(C(c2ccccc2)N)c2c(ccc1O)cccc2.Cl
• Canonical SMILES: Oc1ccc2c(c1C(c1ccccc1)N)cccc2.Cl
• InChI: InChI=1S/C17H15NO.ClH/c18-17(13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)19;/h1-11,17,19H,18H2;1H
• InChIKey: PRQUQNDKNZOGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[amino(phenyl)methyl]naphthalen-2-ol hydrochloride
• IUPAC Traditional name: 1-[amino(phenyl)methyl]naphthalen-2-ol hydrochloride
• Synonyms: 1-[amino(phenyl)methyl]-2-naphthol hydrochloride; 1-(AMINO-PHENYL-METHYL)-NAPHTHALEN-2-OL HYDROCHLORIDE

Database IDs

• CAS Number: 219897-32-2
• MDL Number: MFCD00068236
• PubChem SID: 164294462
• PubChem CID: 2747676

CALCULATED PROPERTIES

• Acid pKa: 8.013737
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.69547176
• LogD (pH = 7.4): 2.0045857
• Log P: 2.6314502
• Molar Refractivity: 77.2453 cm^3
• Polarizability: 31.537748 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%; 98%
• Salt Data: HCl