4-(2-aminoacetamido)benzamide

• ChemBase ID: 123865
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=O)(c1ccc(NC(=O)CN)cc1)N
• Canonical SMILES: NCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H11N3O2/c10-5-8(13)12-7-3-1-6(2-4-7)9(11)14/h1-4H,5,10H2,(H2,11,14)(H,12,13)
• InChIKey: SQPFUFBWIOSNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoacetamido)benzamide
• IUPAC Traditional name: 4-(2-aminoacetamido)benzamide
• Synonyms: 4-(2-aminoacetamido)benzamide; 4-[(aminoacetyl)amino]benzamide

Database IDs

• MDL Number: MFCD09724256
• PubChem SID: 162218218
• PubChem CID: 22690376

CALCULATED PROPERTIES

• Acid pKa: 12.991383
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2355888
• LogD (pH = 7.4): -1.5411947
• Log P: -0.8625334
• Molar Refractivity: 53.3591 cm^3
• Polarizability: 19.589754 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.943

Product Information

• Purity: 95%