2-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethan-1-ol

• ChemBase ID: 13592
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1ccc2c(c1)C(CCC2)NCCO
• Canonical SMILES: OCCNC1CCCc2c1cccc2
• InChI: InChI=1S/C12H17NO/c14-9-8-13-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12-14H,3,5,7-9H2
• InChIKey: ATHCMLMFXXTYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethanol
• Synonyms: 2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethan-1-ol; 2-(1,2,3,4-Tetrahydronaphthalen-1-ylamino)-ethanol

Database IDs

• MDL Number: MFCD04035520
• PubChem SID: 160976899
• PubChem CID: 3154451

CALCULATED PROPERTIES

• Acid pKa: 15.6011505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3266358
• LogD (pH = 7.4): -0.15576792
• Log P: 1.8302855
• Molar Refractivity: 57.7801 cm^3
• Polarizability: 22.728077 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.891

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%