4,7-dichloro-1,3-benzothiazol-2-amine

• ChemBase ID: 113830
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: c12c(sc(n1)N)c(ccc2Cl)Cl
• Canonical SMILES: Nc1nc2c(s1)c(Cl)ccc2Cl
• InChI: InChI=1S/C7H4Cl2N2S/c8-3-1-2-4(9)6-5(3)11-7(10)12-6/h1-2H,(H2,10,11)
• InChIKey: SVUNGWGACJPVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dichloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,7-dichloro-1,3-benzothiazol-2-amine
• Synonyms: 4,7-Dichloro-benzothiazol-2-ylamine

Database IDs

• CAS Number: 1849-70-3
• MDL Number: MFCD04971841
• PubChem SID: 162100138
• PubChem CID: 2049891

CALCULATED PROPERTIES

• Acid pKa: 16.443203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1726105
• LogD (pH = 7.4): 3.176831
• Log P: 3.1768851
• Molar Refractivity: 50.912 cm^3
• Polarizability: 20.577532 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.829

Product Information

• Purity: 94%