N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide

• ChemBase ID: 53638
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: n1c(sc2c1CCC(C2)NC(=O)C)N
• Canonical SMILES: CC(=O)NC1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C9H13N3OS/c1-5(13)11-6-2-3-7-8(4-6)14-9(10)12-7/h6H,2-4H2,1H3,(H2,10,12)(H,11,13)
• InChIKey: QXKCTWPNUINDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide
• IUPAC Traditional name: N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide
• Synonyms: N-(2-Amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)acetamide

Database IDs

• CAS Number: 104617-51-8
• MDL Number: MFCD09744008
• PubChem SID: 162058401
• PubChem CID: 13670690

CALCULATED PROPERTIES

• Acid pKa: 15.128264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23356783
• LogD (pH = 7.4): 0.27072233
• Log P: 0.2712185
• Molar Refractivity: 55.1638 cm^3
• Polarizability: 20.819279 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 (dec) °C; 225°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%