2-amino-1,3-benzothiazole-6-carbonitrile

• ChemBase ID: 53793
• Molecular Formular: C8H5N3S
• Molecular Mass: 175.2104
• Monoisotopic Mass: 175.02041818
• SMILES: c1(nc2c(s1)cc(cc2)C#N)N
• Canonical SMILES: N#Cc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C8H5N3S/c9-4-5-1-2-6-7(3-5)12-8(10)11-6/h1-3H,(H2,10,11)
• InChIKey: GDFCZZHSWGWCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,3-benzothiazole-6-carbonitrile
• IUPAC Traditional name: 2-amino-1,3-benzothiazole-6-carbonitrile
• Synonyms: 2-Aminobenzothiazole-6-carbonitrile; 2-aminobenzo[d]thiazole-6-carbonitrile

Database IDs

• CAS Number: 19759-66-1
• MDL Number: MFCD02664359
• PubChem SID: 162058556
• PubChem CID: 4327139

CALCULATED PROPERTIES

• Acid pKa: 16.316828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8013821
• LogD (pH = 7.4): 1.8245873
• Log P: 1.824892
• Molar Refractivity: 47.024 cm^3
• Polarizability: 18.578947 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%