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

• ChemBase ID: 61692
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: C(=O)(c1ccc(CN2CCOCC2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCOCC1.Cl
• InChI: InChI=1S/C12H15NO3.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H
• InChIKey: BJIWZYKXMZCYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65101-82-8
• MDL Number: MFCD00182703
• PubChem SID: 162027433
• PubChem CID: 2729255

CALCULATED PROPERTIES

• Acid pKa: 3.602344
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2146918
• LogD (pH = 7.4): -1.5965099
• Log P: -1.2182957
• Molar Refractivity: 60.9314 cm^3
• Polarizability: 23.353676 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 260 °C; 259-260°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%