4,6-dichloro-1,3-benzothiazol-2-amine

• ChemBase ID: 113829
• Molecular Formular: C7H4Cl2N2S
• Molecular Mass: 219.09106
• Monoisotopic Mass: 217.9472245
• SMILES: n1c2c(sc1N)cc(cc2Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)sc(n2)N
• InChI: InChI=1S/C7H4Cl2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
• InChIKey: UZGRZSHGRZYCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,6-dichloro-1,3-benzothiazol-2-amine
• Synonyms: 4,6-dichloro-1,3-benzothiazol-2-amine; 2-Amino-4,6-dichlorobenzothiazole; 4,6-Dichloro-benzothiazol-2-ylamine

Database IDs

• CAS Number: 16582-59-5
• MDL Number: MFCD01123002
• PubChem SID: 162098997
• PubChem CID: 112722

CALCULATED PROPERTIES

• Acid pKa: 16.451286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1714745
• LogD (pH = 7.4): 3.1768167
• Log P: 3.1768851
• Molar Refractivity: 50.912 cm^3
• Polarizability: 20.561417 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.905

Product Information

• Purity: 95+%; 97%