7-bromo-1,3-benzothiazol-2-amine

• ChemBase ID: 90637
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: s1c2c(cccc2nc1N)Br
• Canonical SMILES: Nc1nc2c(s1)c(Br)ccc2
• InChI: InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)11-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: YHKASBDRJLTLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-bromo-1,3-benzothiazol-2-amine
• Synonyms: 7-Bromo-1,3-benzothiazol-2-amine; 2-Amino-7-bromo-1,3-benzothiazole

Database IDs

• CAS Number: 20358-05-8
• MDL Number: MFCD11110957
• PubChem SID: 162077419
• PubChem CID: 20357112

CALCULATED PROPERTIES

• Acid pKa: 16.284687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.714521
• LogD (pH = 7.4): 2.73725
• Log P: 2.7375484
• Molar Refractivity: 48.9252 cm^3
• Polarizability: 19.551146 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive