N-(2-aminoethyl)-2-hydroxybenzamide

• ChemBase ID: 263005
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(C(=O)NCCN)c(O)cccc1
• Canonical SMILES: NCCNC(=O)c1ccccc1O
• InChI: InChI=1S/C9H12N2O2/c10-5-6-11-9(13)7-3-1-2-4-8(7)12/h1-4,12H,5-6,10H2,(H,11,13)
• InChIKey: MJPIALJMHRDNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-2-hydroxybenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-2-hydroxybenzamide
• Synonyms: N-(2-aminoethyl)-2-hydroxybenzamide

Database IDs

• MDL Number: MFCD09735200
• PubChem SID: 164318915
• PubChem CID: 11116645

CALCULATED PROPERTIES

• Acid pKa: 8.14859
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2540004
• LogD (pH = 7.4): -0.87829983
• Log P: -0.3046619
• Molar Refractivity: 49.9638 cm^3
• Polarizability: 18.982306 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 0.996

Product Information

• Purity: 95%