8-(phenylamino)naphthalene-1-sulfonic acid

• ChemBase ID: 4051
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: c1(cccc2cccc(S(=O)(=O)O)c12)Nc1ccccc1
• Canonical SMILES: OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1
• InChI: InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
• InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(phenylamino)naphthalene-1-sulfonic acid
• IUPAC Traditional name: phenyl-peri acid; ANS
• Synonyms: Phenylperi acid; 8-Anilinonaphthalene-1-sulfonic acid; 8-(Phenylamino)naphthalene-1-sulfonic acid; 1-Anilino-8-Naphthalene Sulfonate; N-Phenyl peri acid; ANS; ANSA; 8-ANILINO-1-NAPHTHALENE SULFONIC ACID; 8-Anilino-1-naphthalenesulfonic acid; 8-anilino-1-Naphthalenesulfonic acid

Database IDs

• CAS Number: 82-76-8
• EC Number: 201-438-7
• MDL Number: MFCD00003998
• Beilstein Number: 1843887
• PubChem SID: 160967485; 46506849; 24890494
• PubChem CID: 1369
• CHEBI ID: 39708
• CHEMBL: 285527
• Chemspider ID: 1328
• DrugBank ID: DB04474
• KEGG ID: C11326
• Wikipedia Title: 8-Anilinonaphthalene-1-sulfonic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.0288842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2071737
• LogD (pH = 7.4): 1.2071565
• Log P: 2.1060174
• Molar Refractivity: 81.6169 cm^3
• Polarizability: 33.139984 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.54
• LOG S: -4.3
• Solubility (Water): 1.51e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 215- 217°C; 215-217 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate, Protect from light
• German water hazard class: -; 3

Product Information

• Purity: 95+%; 97%
• Impurities: <0.5% ethyl alcohol; <0.5% methyl alcohol; <1% acetone
• Linear Formula: C6H5NHC10H6SO3H

DETAILS

MP Biomedicals - 02105633

Free Acid
Useful fluorescent probe for proteins on polyacrylamide gels.

DrugBank - DB04474

Drug information: experimental

Sigma Aldrich - A1028

包装
5, 25, 100 g in glass bottle