2-(morpholin-4-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 277666
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(c1c(CN2CCOCC2)cccc1)O.Cl
• Canonical SMILES: OC(=O)c1ccccc1CN1CCOCC1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)11-4-2-1-3-10(11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H
• InChIKey: OWFOEBOESHPRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)benzoic acid hydrochloride
• Synonyms: 2-(morpholin-4-ylmethyl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD09759126
• PubChem SID: 164333576
• PubChem CID: 14857756

CALCULATED PROPERTIES

• Acid pKa: 3.1414654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2855109
• LogD (pH = 7.4): -1.6504105
• Log P: -1.2827436
• Molar Refractivity: 60.9314 cm^3
• Polarizability: 23.354042 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.938

Product Information

• Purity: 95%