6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 117479
• Molecular Formular: C11H9N3O2S
• Molecular Mass: 247.27306
• Monoisotopic Mass: 247.04154754
• SMILES: n1c(csc1N)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)c1csc(n1)N
• InChI: InChI=1S/C11H9N3O2S/c12-11-14-8(5-17-11)6-1-2-9-7(3-6)13-10(15)4-16-9/h1-3,5H,4H2,(H2,12,14)(H,13,15)
• InChIKey: ABNPNGOJWAZAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-amino-1,3-thiazol-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-amino-1,3-thiazol-4-yl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2-amino-1,3-thiazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one; 6-(2-amino-1,3-thiazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one hydrochloride; 6-(2-aminothiazol-4-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one

Database IDs

• MDL Number: MFCD06659606; MFCD05664899
• PubChem SID: 162102644
• PubChem CID: 2061961

CALCULATED PROPERTIES

• Acid pKa: 11.518264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2863196
• LogD (pH = 7.4): 1.3015764
• Log P: 1.3018064
• Molar Refractivity: 64.9714 cm^3
• Polarizability: 25.020498 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Partition Coefficient: 0.892
• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl