2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

• ChemBase ID: 82039
• Molecular Formular: C14H12N2O3S2
• Molecular Mass: 320.38668
• Monoisotopic Mass: 320.02893425
• SMILES: n1c(c2ccc(cc2)N)sc2c1ccc(c2S(=O)(=O)O)C
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O
• InChI: InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)
• InChIKey: KGZUHYIHYBDNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
• IUPAC Traditional name: 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
• Synonyms: 2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid; 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid; DEHYDROTHIO-p-TOLUIDINE-3-SULFONIC ACID TECHNICAL GRADE

Database IDs

• CAS Number: 130-17-6
• EC Number: 204-979-7
• MDL Number: MFCD00043906
• PubChem SID: 162069158
• PubChem CID: 174223

CALCULATED PROPERTIES

• Acid pKa: -3.1664755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7565462
• LogD (pH = 7.4): 0.6291423
• Log P: 2.6739373
• Molar Refractivity: 92.5944 cm^3
• Polarizability: 33.384502 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05211143

MP Biomedicals Rare Chemical collection