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

• ChemBase ID: 266757
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=O)(c1cc(N)ccc1)NCCO.Cl
• Canonical SMILES: OCCNC(=O)c1cccc(c1)N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c10-8-3-1-2-7(6-8)9(13)11-4-5-12;/h1-3,6,12H,4-5,10H2,(H,11,13);1H
• InChIKey: JZGULZHKFPKTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-hydroxyethyl)benzamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(2-hydroxyethyl)benzamide hydrochloride
• Synonyms: 3-amino-N-(2-hydroxyethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD16040050
• PubChem SID: 164322667
• PubChem CID: 47002821

CALCULATED PROPERTIES

• Acid pKa: 14.99013
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47372252
• LogD (pH = 7.4): -0.4714943
• Log P: -0.4714658
• Molar Refractivity: 51.0258 cm^3
• Polarizability: 18.619528 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -0.607

Product Information

• Purity: 95%