1-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride

• ChemBase ID: 810484
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: Cl.c1cc2c(cc1)CCCC2(O)CN
• Canonical SMILES: NCC1(O)CCCc2c1cccc2.Cl
• InChI: InChI=1S/C11H15NO.ClH/c12-8-11(13)7-3-5-9-4-1-2-6-10(9)11;/h1-2,4,6,13H,3,5,7-8,12H2;1H
• InChIKey: SEAQLFJBLCNUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-ol hydrochloride
• Synonyms: 1-AMINOMETHYL-1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-OL HYDROCHLORIDE

Database IDs

• CAS Number: 80096-56-6

CALCULATED PROPERTIES

• Acid pKa: 13.730074
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6238773
• LogD (pH = 7.4): -0.44437307
• Log P: 1.3214738
• Molar Refractivity: 52.8951 cm^3
• Polarizability: 20.880156 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%