2-[(4-aminophenyl)formamido]acetamide

• ChemBase ID: 265976
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=O)(NCC(=O)N)c1ccc(N)cc1
• Canonical SMILES: NC(=O)CNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H11N3O2/c10-7-3-1-6(2-4-7)9(14)12-5-8(11)13/h1-4H,5,10H2,(H2,11,13)(H,12,14)
• InChIKey: BGRPGBPAISLADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)formamido]acetamide
• IUPAC Traditional name: 2-[(4-aminophenyl)formamido]acetamide
• Synonyms: 2-[(4-aminophenyl)formamido]acetamide

Database IDs

• MDL Number: MFCD09045995
• PubChem SID: 164321886
• PubChem CID: 3735226

CALCULATED PROPERTIES

• Acid pKa: 15.438265
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1131302
• LogD (pH = 7.4): -1.1103586
• Log P: -1.1103231
• Molar Refractivity: 52.6403 cm^3
• Polarizability: 19.231016 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -1.167

Product Information

• Purity: 95%