naphthalene-2,6-dicarboxylic acid

• ChemBase ID: 5886
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: c1c(ccc2cc(ccc12)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccc(c2)C(=O)O
• InChI: InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
• InChIKey: RXOHFPCZGPKIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,6-dicarboxylic acid
• IUPAC Traditional name: 2,6-naphthalic acid
• Synonyms: Naphthalene-2,6-dicarboxylic acid; 2,6-Naphthalic Acid; NSC 96410; 2,6-Naphthalenedicarboxylic Acid; Naphthalene-2,6-dicarboxylic acid 99%; 2,6-Naphthalenedicarboxylic acid; 2,6-DICARBOXYNAPHTHALENE; Naphthalene-2,6-dicarboxylic acid; 萘-2,6-二甲酸; 2,6-萘二羧酸

Database IDs

• CAS Number: 1141-38-4
• EC Number: 214-527-0
• MDL Number: MFCD00004105
• Beilstein Number: 2051257
• PubChem SID: 24874368; 160969313; 24858182; 99444733
• PubChem CID: 14357

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.686706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76251936
• LogD (pH = 7.4): -4.052413
• Log P: 2.2778883
• Molar Refractivity: 57.0206 cm^3
• Polarizability: 22.483044 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.17
• LOG S: -3.35
• Solubility (Water): 9.60e-02 g/l

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: true; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PTPN1(5770)

Product Information

• Purity: 95%; 97%; 98+%; 99%
• Linear Formula: C10H6(CO2H)2

DETAILS

DrugBank - DB08262

Drug information: experimental

Sigma Aldrich - 523763

Packaging
5 g in glass bottle
Protocols & Applications
Metal Organic Framework Linkers Technology Spotlight

Sigma Aldrich - 301353

Packaging
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - N356020

A polybasic acid intended for use as components of resinous and polymeric coatings that contact food.