4-bromo-1,3-benzothiazol-5-amine

• ChemBase ID: 77713
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: n1csc2c1c(c(cc2)N)Br
• Canonical SMILES: Nc1ccc2c(c1Br)ncs2
• InChI: InChI=1S/C7H5BrN2S/c8-6-4(9)1-2-5-7(6)10-3-11-5/h1-3H,9H2
• InChIKey: FBUUMRBJJQXVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,3-benzothiazol-5-amine
• IUPAC Traditional name: 4-bromo-1,3-benzothiazol-5-amine
• Synonyms: 4-Bromo-1,3-benzothiazol-5-ylamine; 5-Amino-4-bromo-1,3-benzothiazole; 4-Bromo-benzothiazol-5-ylamine; 4-Bromobenzo[d]thiazol-5-amine

Database IDs

• CAS Number: 769-19-7
• MDL Number: MFCD05865268
• PubChem SID: 162042584
• PubChem CID: 22462223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.052115
• LogD (pH = 7.4): 2.0532835
• Log P: 2.0532985
• Molar Refractivity: 49.4519 cm^3
• Polarizability: 19.56024 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%