2-[(3-aminophenyl)formamido]acetamide

• ChemBase ID: 257144
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: C(=O)(NCC(=O)N)c1cc(N)ccc1
• Canonical SMILES: NC(=O)CNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C9H11N3O2/c10-7-3-1-2-6(4-7)9(14)12-5-8(11)13/h1-4H,5,10H2,(H2,11,13)(H,12,14)
• InChIKey: BSPBJCYXCMMGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminophenyl)formamido]acetamide
• IUPAC Traditional name: 2-[(3-aminophenyl)formamido]acetamide
• Synonyms: 3-amino-N-(2-amino-2-oxoethyl)benzamide

Database IDs

• MDL Number: MFCD09047517
• PubChem SID: 164313054
• PubChem CID: 16775093

CALCULATED PROPERTIES

• Acid pKa: 15.01077
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1123825
• LogD (pH = 7.4): -1.110349
• Log P: -1.1103231
• Molar Refractivity: 52.6403 cm^3
• Polarizability: 19.231823 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): -1.167

Product Information

• Purity: 95%