phenyl N-[2-(morpholin-4-yl)ethyl]carbamate hydrochloride

• ChemBase ID: 43848
• Molecular Formular: C13H19ClN2O3
• Molecular Mass: 286.75456
• Monoisotopic Mass: 286.10842016
• SMILES: C(=O)(Oc1ccccc1)NCCN1CCOCC1.Cl
• Canonical SMILES: O=C(Oc1ccccc1)NCCN1CCOCC1.Cl
• InChI: InChI=1S/C13H18N2O3.ClH/c16-13(18-12-4-2-1-3-5-12)14-6-7-15-8-10-17-11-9-15;/h1-5H,6-11H2,(H,14,16);1H
• InChIKey: WEKTYQMXOKCWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-[2-(morpholin-4-yl)ethyl]carbamate hydrochloride
• IUPAC Traditional name: phenyl N-[2-(morpholin-4-yl)ethyl]carbamate hydrochloride
• Synonyms: Phenyl N-(2-morpholinoethyl)carbamate hydrochloride

Database IDs

• MDL Number: MFCD09027097
• PubChem SID: 162048611
• PubChem CID: 18526290

CALCULATED PROPERTIES

• Acid pKa: 14.6410475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6392161
• LogD (pH = 7.4): 1.2531847
• Log P: 1.2707814
• Molar Refractivity: 67.8574 cm^3
• Polarizability: 26.597227 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%