1,3-benzothiazole-2,6-diamine

• ChemBase ID: 12486
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: c1(cc2c(cc1)nc(s2)N)N
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)
• InChIKey: HYBCFWFWKXJYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2,6-diamine
• IUPAC Traditional name: benzothiazole, 2,6-diamino-
• Synonyms: Benzothiazole-2,6-diamine; Benzo[d]thiazole-2,6-diamine; 1,3-benzothiazole-2,6-diamine

Database IDs

• CAS Number: 5407-51-2
• MDL Number: MFCD00613407
• PubChem SID: 160975793
• PubChem CID: 21504

CALCULATED PROPERTIES

• Acid pKa: 16.648493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98064226
• LogD (pH = 7.4): 1.1374153
• Log P: 1.1398698
• Molar Refractivity: 46.0028 cm^3
• Polarizability: 17.868423 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%