4-iodo-1,3-benzothiazol-2-amine

• ChemBase ID: 78272
• Molecular Formular: C7H5IN2S
• Molecular Mass: 276.09747
• Monoisotopic Mass: 275.92181717
• SMILES: s1c2cccc(c2nc1N)I
• Canonical SMILES: Nc1sc2c(n1)c(I)ccc2
• InChI: InChI=1S/C7H5IN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
• InChIKey: TUXDMUCMYYXVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-iodo-1,3-benzothiazol-2-amine
• Synonyms: 4-Iodo-1,3-benzothiazol-2-amine; 2-Amino-4-iodo-1,3-benzothiazole

Database IDs

• MDL Number: MFCD11194508
• PubChem SID: 162043056
• PubChem CID: 28978455

CALCULATED PROPERTIES

• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.2997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8894176
• LogD (pH = 7.4): 2.8976345
• Log P: 2.8977404
• Molar Refractivity: 54.6649 cm^3
• Polarizability: 21.902027 Å^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive