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

• ChemBase ID: 56018
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1ccc(N)cc1)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6,10H2,(H,11,13)
• InChIKey: YECHMIOBPCMIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 4-amino-N-(2-hydroxyethyl)benzamide
• Synonyms: 4-Amino-N-(2-hydroxyethyl)benzamide

Database IDs

• CAS Number: 54472-45-6
• MDL Number: MFCD00462579
• PubChem SID: 162060781
• PubChem CID: 458761

CALCULATED PROPERTIES

• Acid pKa: 15.35232
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47458112
• LogD (pH = 7.4): -0.47150517
• Log P: -0.4714658
• Molar Refractivity: 51.0258 cm^3
• Polarizability: 18.61871 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.607

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%