1-[(dimethylamino)methyl]naphthalen-2-ol

• ChemBase ID: 232790
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1(c2c(ccc1O)cccc2)CN(C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C13H15NO/c1-14(2)9-12-11-6-4-3-5-10(11)7-8-13(12)15/h3-8,15H,9H2,1-2H3
• InChIKey: GOHHBFSPKLRUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethylamino)methyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[(dimethylamino)methyl]naphthalen-2-ol
• Synonyms: 1-Dimethylaminomethyl-2-naphthol; 1-[(dimethylamino)methyl]-2-naphthol; 1-(二甲基胺甲基)-2-萘酚

Database IDs

• CAS Number: 5419-02-3
• MDL Number: MFCD00086150
• PubChem SID: 164288700
• PubChem CID: 223180

CALCULATED PROPERTIES

• Acid pKa: 8.085436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70011085
• LogD (pH = 7.4): 0.6988231
• Log P: 1.3717355
• Molar Refractivity: 63.0318 cm^3
• Polarizability: 25.587664 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.433

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%