1-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol hydrochloride

• ChemBase ID: 283077
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: c1(c2c(ccc1O)CCCC2)CN.Cl
• Canonical SMILES: NCc1c(O)ccc2c1CCCC2.Cl
• InChI: InChI=1S/C11H15NO.ClH/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13;/h5-6,13H,1-4,7,12H2;1H
• InChIKey: VYYQFTHNFBZUTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol hydrochloride
• Synonyms: 1-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol hydrochloride

Database IDs

• MDL Number: MFCD20441730
• PubChem SID: 180668608
• PubChem CID: 54595603

CALCULATED PROPERTIES

• Acid pKa: 8.712467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.74421096
• LogD (pH = 7.4): 0.14617358
• Log P: 1.2756095
• Molar Refractivity: 53.9945 cm^3
• Polarizability: 20.78614 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%