benzyl 3-(aminomethyl)morpholine-4-carboxylate

• ChemBase ID: 808904
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C1(COCCN1C(=O)OCc1ccccc1)CN
• Canonical SMILES: NCC1COCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O3/c14-8-12-10-17-7-6-15(12)13(16)18-9-11-4-2-1-3-5-11/h1-5,12H,6-10,14H2
• InChIKey: PHVGNIVBGOBZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(aminomethyl)morpholine-4-carboxylate
• IUPAC Traditional name: benzyl 3-(aminomethyl)morpholine-4-carboxylate
• Synonyms: 3-AMINOMETHYL-MORPHOLINE-4-CARBOXYLIC ACID BENZYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.124825
• LogD (pH = 7.4): -0.88766617
• Log P: 0.8051109
• Molar Refractivity: 67.19 cm^3
• Polarizability: 26.614197 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%