3-amino-N-butyl-2-hydroxybenzamide

• ChemBase ID: 796306
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(c(ccc1)N)O)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1O)N
• InChI: InChI=1S/C11H16N2O2/c1-2-3-7-13-11(15)8-5-4-6-9(12)10(8)14/h4-6,14H,2-3,7,12H2,1H3,(H,13,15)
• InChIKey: YIWVDEWZGKEDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-butyl-2-hydroxybenzamide
• IUPAC Traditional name: 3-amino-N-butyl-2-hydroxybenzamide
• Synonyms: 3-AMino-N-butyl-2-hydroxybenzaMide

Database IDs

• CAS Number: 473730-98-2

CALCULATED PROPERTIES

• Acid pKa: 9.038739
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8836306
• LogD (pH = 7.4): 1.8790108
• Log P: 1.8889699
• Molar Refractivity: 60.588 cm^3
• Polarizability: 22.279377 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%