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

• ChemBase ID: 243333
• Molecular Formular: C7H8N2OS
• Molecular Mass: 168.21622
• Monoisotopic Mass: 168.03573389
• SMILES: c12nc(sc1CCCC2=O)N
• Canonical SMILES: Nc1sc2c(n1)C(=O)CCC2
• InChI: InChI=1S/C7H8N2OS/c8-7-9-6-4(10)2-1-3-5(6)11-7/h1-3H2,(H2,8,9)
• InChIKey: AYSCUQOLIIAARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21117211
• PubChem SID: 164299243
• PubChem CID: 21941906

CALCULATED PROPERTIES

• Acid pKa: 14.97295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3125938
• LogD (pH = 7.4): 1.3135195
• Log P: 1.3135313
• Molar Refractivity: 43.2749 cm^3
• Polarizability: 16.004534 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%