5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride

• ChemBase ID: 261863
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: s1c(C(=O)N)ccc1c1cc2NCCOc2cc1.Cl
• Canonical SMILES: NC(=O)c1ccc(s1)c1ccc2c(c1)NCCO2.Cl
• InChI: InChI=1S/C13H12N2O2S.ClH/c14-13(16)12-4-3-11(18-12)8-1-2-10-9(7-8)15-5-6-17-10;/h1-4,7,15H,5-6H2,(H2,14,16);1H
• InChIKey: WZYUTBOZCZXKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride
• Synonyms: 5-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)thiophene-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12913011
• PubChem SID: 164317773
• PubChem CID: 45791916

CALCULATED PROPERTIES

• Acid pKa: 14.05764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5078245
• LogD (pH = 7.4): 1.5240698
• Log P: 1.5242809
• Molar Refractivity: 71.6346 cm^3
• Polarizability: 27.548018 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%