2-amino-N-(2-hydroxyethyl)benzamide hydrochloride

• ChemBase ID: 271824
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1(C(=O)NCCO)c(N)cccc1.Cl
• Canonical SMILES: OCCNC(=O)c1ccccc1N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c10-8-4-2-1-3-7(8)9(13)11-5-6-12;/h1-4,12H,5-6,10H2,(H,11,13);1H
• InChIKey: ZDSSMSJMLUZAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-hydroxyethyl)benzamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2-hydroxyethyl)benzamide hydrochloride
• Synonyms: 2-amino-N-(2-hydroxyethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD18089432
• PubChem SID: 164327734
• PubChem CID: 50988656

CALCULATED PROPERTIES

• Acid pKa: 15.169546
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.17768355
• LogD (pH = 7.4): 0.17852348
• Log P: 0.17853421
• Molar Refractivity: 51.0258 cm^3
• Polarizability: 18.620564 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.0070

Product Information

• Purity: 95%