1-(1-aminobutyl)naphthalen-2-ol hydrochloride

• ChemBase ID: 806615
• Molecular Formular: C14H18ClNO
• Molecular Mass: 251.75182
• Monoisotopic Mass: 251.10769188
• SMILES: Cl.c1cc2c(cc1)ccc(c2C(CCC)N)O
• Canonical SMILES: CCCC(c1c(O)ccc2c1cccc2)N.Cl
• InChI: InChI=1S/C14H17NO.ClH/c1-2-5-12(15)14-11-7-4-3-6-10(11)8-9-13(14)16;/h3-4,6-9,12,16H,2,5,15H2,1H3;1H
• InChIKey: LTBWSKCONSVMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-aminobutyl)naphthalen-2-ol hydrochloride
• IUPAC Traditional name: 1-(1-aminobutyl)naphthalen-2-ol hydrochloride
• Synonyms: 1-(1-AMINOBUTYL)-NAPHTHALEN-2-OL HYDROCHLORIDE

Database IDs

• CAS Number: 915781-02-1

CALCULATED PROPERTIES

• Acid pKa: 8.114925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2541523
• LogD (pH = 7.4): 1.4774424
• Log P: 2.1932256
• Molar Refractivity: 66.5063 cm^3
• Polarizability: 27.43409 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%