5,6-diamino-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 166796
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: c1(c(cc2c(c1)[nH]c(=O)s2)N)N
• Canonical SMILES: O=c1[nH]c2c(s1)cc(c(c2)N)N
• InChI: InChI=1S/C7H7N3OS/c8-3-1-5-6(2-4(3)9)12-7(11)10-5/h1-2H,8-9H2,(H,10,11)
• InChIKey: MVNQBUYZEFYXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 5,6-diamino-3H-1,3-benzothiazol-2-one
• Synonyms: 5,6-Diamino-2(3H)-benzothiazolone,; 5,6-Diaminobenzothiazolinone

Database IDs

• CAS Number: 120791-35-7
• PubChem SID: 162260929
• PubChem CID: 4192968

CALCULATED PROPERTIES

• Acid pKa: 11.844334
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3301785
• LogD (pH = 7.4): 0.331629
• Log P: 0.33166257
• Molar Refractivity: 52.1083 cm^3
• Polarizability: 18.008593 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416230

A synthetic intermediate