3-[(2-aminophenyl)formamido]propanamide

• ChemBase ID: 269604
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(C(=O)NCCC(=O)N)c(N)cccc1
• Canonical SMILES: NC(=O)CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C10H13N3O2/c11-8-4-2-1-3-7(8)10(15)13-6-5-9(12)14/h1-4H,5-6,11H2,(H2,12,14)(H,13,15)
• InChIKey: VWZCXPFSTNJUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)formamido]propanamide
• IUPAC Traditional name: 3-[(2-aminophenyl)formamido]propanamide
• Synonyms: 3-[(2-aminophenyl)formamido]propanamide

Database IDs

• MDL Number: MFCD12136331
• PubChem SID: 164325514
• PubChem CID: 43553068

CALCULATED PROPERTIES

• Acid pKa: 15.330523
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.22414602
• LogD (pH = 7.4): -0.22332089
• Log P: -0.22331035
• Molar Refractivity: 57.3397 cm^3
• Polarizability: 21.064075 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.266

Product Information

• Purity: 95%