5,7-dichloro-1,3-benzothiazol-2-amine

• ChemBase ID: 288533
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: Nc1nc2c(s1)c(Cl)cc(Cl)c2
• Canonical SMILES: Clc1cc(Cl)c2c(c1)nc(s2)N
• InChI: InChI=1S/C7H4Cl2N2S/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H,(H2,10,11)
• InChIKey: SZOSKIQVUBIDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,7-dichloro-1,3-benzothiazol-2-amine
• Synonyms: 5,7-Dichlorobenzo[d]thiazol-2-amine

Database IDs

• CAS Number: 158465-13-5
• MDL Number: MFCD10693482
• PubChem SID: 180674064
• PubChem CID: 43120177

CALCULATED PROPERTIES

• Acid pKa: 16.40588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1585405
• LogD (pH = 7.4): 3.1766489
• Log P: 3.1768851
• Molar Refractivity: 50.912 cm^3
• Polarizability: 20.55949 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%