1,3-benzothiazole-2,4-diamine

• ChemBase ID: 28649
• Molecular Formular: C7H7N3S
• Molecular Mass: 165.21558
• Monoisotopic Mass: 165.03606824
• SMILES: n1c(sc2c1c(N)ccc2)N
• Canonical SMILES: Nc1nc2c(s1)cccc2N
• InChI: InChI=1S/C7H7N3S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,8H2,(H2,9,10)
• InChIKey: JHRMJWGBGBDNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2,4-diamine
• IUPAC Traditional name: 1,3-benzothiazole-2,4-diamine
• Synonyms: 1,3-Benzothiazole-2,4-diamine

Database IDs

• MDL Number: MFCD09972079
• PubChem SID: 160991956
• PubChem CID: 19608958

CALCULATED PROPERTIES

• Acid pKa: 18.207651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0335711
• LogD (pH = 7.4): 1.1383402
• Log P: 1.1398698
• Molar Refractivity: 46.0028 cm^3
• Polarizability: 17.873379 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