3-[(3-aminophenyl)formamido]propanamide hydrochloride

• ChemBase ID: 269746
• Molecular Formular: C10H14ClN3O2
• Molecular Mass: 243.69006
• Monoisotopic Mass: 243.07745438
• SMILES: C(=O)(c1cc(N)ccc1)NCCC(=O)N.Cl
• Canonical SMILES: NC(=O)CCNC(=O)c1cccc(c1)N.Cl
• InChI: InChI=1S/C10H13N3O2.ClH/c11-8-3-1-2-7(6-8)10(15)13-5-4-9(12)14;/h1-3,6H,4-5,11H2,(H2,12,14)(H,13,15);1H
• InChIKey: PWBHMCLHSRDCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167146
• PubChem SID: 164325656
• PubChem CID: 50988640

CALCULATED PROPERTIES

• Acid pKa: 15.098865
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8755231
• LogD (pH = 7.4): -0.8733383
• Log P: -0.8733103
• Molar Refractivity: 57.3397 cm^3
• Polarizability: 21.063047 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%