2-chloro-1,3-benzothiazol-6-amine

• ChemBase ID: 67798
• Molecular Formular: C7H5ClN2S
• Molecular Mass: 184.646
• Monoisotopic Mass: 183.98619685
• SMILES: s1c(nc2c1cc(cc2)N)Cl
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H5ClN2S/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,9H2
• InChIKey: YPTWPDOGEAHMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-chloro-1,3-benzothiazol-6-amine
• Synonyms: 6-Amino-2-chlorobenzothiazole

Database IDs

• CAS Number: 2406-90-8
• MDL Number: MFCD08276901
• PubChem SID: 162033533
• PubChem CID: 10921203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1979866
• LogD (pH = 7.4): 2.1985528
• Log P: 2.1985602
• Molar Refractivity: 46.855 cm^3
• Polarizability: 18.734503 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+%; 98%