3-aminonaphthalene-2-carboxylic acid

• ChemBase ID: 139875
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1ccc2cc(c(cc2c1)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc2ccccc2cc1N
• InChI: InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)
• InChIKey: XFXOLBNQYFRSLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-2-naphthoic acid
• Synonyms: 3-Amino-2-naphthoic acid; 3-Aminonaphthalene-2-carboxylic acid; 3-aminonaphthalene-2-carboxylic acid; 3-氨基-2-萘甲酸

Database IDs

• CAS Number: 5959-52-4
• EC Number: 227-726-2
• MDL Number: MFCD00004115
• Beilstein Number: 744099
• Merck Index: 14452
• PubChem SID: 162234122; 24891127; 24846212
• PubChem CID: 22244

CALCULATED PROPERTIES

• Acid pKa: 4.757502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5098503
• LogD (pH = 7.4): -0.2516017
• Log P: 2.4413795
• Molar Refractivity: 54.4648 cm^3
• Polarizability: 21.302519 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 212-215 °C (dec.)(lit.); ca 210°C dec.
• Hydrophobicity(logP): 2.382

Safety Information

• RTECS: QL1400000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥80% (NT); 80%; 95%; 97%; tech. 85%
• Grade: technical; technical grade
• Linear Formula: H2NC10H6CO2H

DETAILS

Sigma Aldrich - A66804

Packaging
5 g in poly bottle