3,7-dihydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 4201
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: OC(=O)c1c(O)cc2ccc(O)cc2c1
• Canonical SMILES: Oc1ccc2c(c1)cc(c(c2)O)C(=O)O
• InChI: InChI=1S/C11H8O4/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,12-13H,(H,14,15)
• InChIKey: QMWOUSYSNFCKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 3,7-dihydroxynaphthalene-2-carboxylic acid
• Synonyms: 3,7-DIHYDROXYNAPHTHALENE-2-CARBOXYLIC ACID; 3,7-Dihydroxy-2-naphthoic acid; 3,7-Dihydroxy-2-naphthoic acid; 3,7-二羟基-2-萘甲酸

Database IDs

• CAS Number: 83511-07-3
• MDL Number: MFCD00010253
• Beilstein Number: 3288005
• PubChem SID: 24856639; 160967633; 46507446; 24863534
• PubChem CID: 736299

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6910474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.070809305
• LogD (pH = 7.4): -0.84022063
• Log P: 2.6631749
• Molar Refractivity: 53.7262 cm^3
• Polarizability: 21.36345 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.38
• LOG S: -2.62
• Solubility (Water): 4.90e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 265 °C±10 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 95%; 97%
• Grade: purum
• Impurities: ≤1% 3-carboxy-2-naphthol-6-sulfonic acid; ≤2% 3-hydroxy-2-naphthoic acid
• Linear Formula: (HO)2C10H5CO2H

DETAILS

DrugBank - DB04641

Drug information: experimental

Sigma Aldrich - 275271

Packaging
5 g in glass bottle