2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 12712
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: s1c(nc2c1C(=O)CCC2)N
• Canonical SMILES: Nc1nc2c(s1)C(=O)CCC2
• InChI: InChI=1S/C7H8N2OS/c8-7-9-4-2-1-3-5(10)6(4)11-7/h1-3H2,(H2,8,9)
• InChIKey: JAZOMJIYYHHUBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-amino-5,6-dihydro-4H-1,3-benzothiazol-7-one
• Synonyms: 2-Amino-5,6-dihydro-4H-benzothiazol-7-one; 2-amino-5,6-dihydro-1,3-benzothiazol-7(4H)-one; 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

Database IDs

• CAS Number: 17583-10-7
• MDL Number: MFCD00460519
• PubChem SID: 160976019
• PubChem CID: 587850

CALCULATED PROPERTIES

• Acid pKa: 15.097396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79976773
• LogD (pH = 7.4): 0.8015738
• Log P: 0.8015969
• Molar Refractivity: 43.0691 cm^3
• Polarizability: 16.006811 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.658
• Hydrophobicity(logP): 0.616

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%