4-(dimethylamino)naphthalene-1-carboxylic acid

• ChemBase ID: 302065
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: CN(C)c1ccc(c2c1cccc2)C(=O)O
• Canonical SMILES: CN(c1ccc(c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H13NO2/c1-14(2)12-8-7-11(13(15)16)9-5-3-4-6-10(9)12/h3-8H,1-2H3,(H,15,16)
• InChIKey: LZQKNRRVTOJUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-(dimethylamino)naphthalene-1-carboxylic acid
• Synonyms: 4-Dimethylamino-1-naphthoic acid; 4-二甲氨基萘-1-羧酸

Database IDs

• CAS Number: 78062-03-0
• MDL Number: MFCD00051797
• Beilstein Number: 2723206

CALCULATED PROPERTIES

• Acid pKa: 4.5434456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4754672
• LogD (pH = 7.4): -0.24162161
• Log P: 2.322724
• Molar Refractivity: 64.193 cm^3
• Polarizability: 24.996334 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 160°C dec.

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: 98%