2-amino-1-(naphthalen-2-yl)ethan-1-ol

• ChemBase ID: 42090
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: c1(cc2c(cc1)cccc2)C(O)CN
• Canonical SMILES: NCC(c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C12H13NO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,14H,8,13H2
• InChIKey: PGJHAXAIVJIVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(naphthalen-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(naphthalen-2-yl)ethanol
• Synonyms: 2-Amino-1-(2-naphthyl)-1-ethanol; 2-Amino-1-(naphth-2-yl)ethan-1-ol; 2-(2-Amino-1-hydroxyethyl)naphthalene; 2-amino-1-(naphthalen-2-yl)ethan-1-ol

Database IDs

• CAS Number: 4899-26-7
• MDL Number: MFCD00974251
• PubChem SID: 162046853
• PubChem CID: 2735379

CALCULATED PROPERTIES

• Acid pKa: 14.084059
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4744647
• LogD (pH = 7.4): -0.24664178
• Log P: 1.4581561
• Molar Refractivity: 56.9441 cm^3
• Polarizability: 23.755192 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C; 122 - 124 °C; 122-124°C
• Hydrophobicity(logP): 1.449

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%