2-chloro-1,3-benzothiazol-5-amine

• ChemBase ID: 68078
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c(nc2c1ccc(c2)N)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(s2)Cl
• InChI: InChI=1S/C7H5ClN2S/c8-7-10-5-3-4(9)1-2-6(5)11-7/h1-3H,9H2
• InChIKey: CTSXDZRWGMASOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazol-5-amine
• IUPAC Traditional name: 2-chloro-1,3-benzothiazol-5-amine
• Synonyms: 5-Amino-2-chlorobenzothiazole

Database IDs

• CAS Number: 80945-82-0
• MDL Number: MFCD11040282
• PubChem SID: 162033810
• PubChem CID: 12350875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1978655
• LogD (pH = 7.4): 2.1985514
• Log P: 2.1985602
• Molar Refractivity: 46.855 cm^3
• Polarizability: 18.74163 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%