[(2E)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]amino 2-chloroacetate

• ChemBase ID: 266169
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: c\1(=N/OC(=O)CCl)/c(=O)[nH]c2c([nH]1)cccc2
• Canonical SMILES: ClCC(=O)O/N=c\1/[nH]c2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H8ClN3O3/c11-5-8(15)17-14-9-10(16)13-7-4-2-1-3-6(7)12-9/h1-4H,5H2,(H,12,14)(H,13,16)
• InChIKey: CGZBTDLWXKNOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]amino 2-chloroacetate
• IUPAC Traditional name: [(2E)-3-oxo-1,4-dihydroquinoxalin-2-ylidene]amino 2-chloroacetate
• Synonyms: (3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene)amino 2-chloroacetate

Database IDs

• MDL Number: MFCD15209606
• PubChem SID: 164322079
• PubChem CID: 47002612

CALCULATED PROPERTIES

• Log P: 1.3213229
• Molar Refractivity: 62.6616 cm^3
• Polarizability: 22.771965 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.257082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3213222
• LogD (pH = 7.4): 1.3212656

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%