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

• ChemBase ID: 42708
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: n1c(csc1N)c1cc2NC(=O)COc2cc1.Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)c1csc(n1)N.Cl
• InChI: InChI=1S/C11H9N3O2S.ClH/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);1H
• InChIKey: KDIYRDOTLYTTRU-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 hydrochloride
• IUPAC Traditional name: 6-(2-amino-1,3-thiazol-4-yl)-2,4-dihydro-1,4-benzoxazin-3-one hydrochloride
• Synonyms: 6-(2-Amino-1,3-thiazol-4-yl)-2H-1,4-benzoxazin-3(4H)-one hydrochloride

Database IDs

• CAS Number: 1049742-69-9
• MDL Number: MFCD06659606
• PubChem SID: 162047471
• PubChem CID: 2764558

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: 304 - 306 °C; 304-306°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%