6-amino-1,3-benzothiazole-2-thiol

• ChemBase ID: 77907
• Molecular Formular: C7H6N2S2
• Molecular Mass: 182.26594
• Monoisotopic Mass: 181.9972402
• SMILES: s1c2c(ccc(c2)N)nc1S
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)S
• InChI: InChI=1S/C7H6N2S2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
• InChIKey: IDPNFKLUBIKHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-benzothiazole-2-thiol
• IUPAC Traditional name: 6-amino-1,3-benzothiazole-2-thiol
• Synonyms: 6-Amino-2-benzothiazolethiol; 6-Amino-2-mercaptobenzothiazole; 6-Amino-2-mercapto-1,3-benzothiazole; 2-Thio-1,3-benzimidazol-6-amine; 6-Amino-1,3-benzothiazole-2-thiol; 6-AMINO-2-MERCAPTOBENZOTHIAZOLE; 6-氨基-2-巯基苯并噻唑

Database IDs

• CAS Number: 7442-07-1
• EC Number: 231-184-2
• MDL Number: MFCD00059164
• PubChem SID: 24868576; 162042750
• PubChem CID: 853584

CALCULATED PROPERTIES

• Acid pKa: 7.6396723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0578554
• LogD (pH = 7.4): 1.8737622
• Log P: 2.062003
• Molar Refractivity: 49.3122 cm^3
• Polarizability: 19.815744 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-272 °C(lit.); 267-272°C

Safety Information

• Storage Warning: Irritant
• RTECS: DL6488000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H6N2S2

DETAILS

Sigma Aldrich - 454370

Packaging
1, 5 g in glass bottle