2-(morpholin-4-ylmethyl)benzoic acid

• ChemBase ID: 30958
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1c(CN2CCOCC2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C12H15NO3/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)
• InChIKey: SSEVULBAGRUOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)benzoic acid; 2-[(morpholin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)benzoic acid
• Synonyms: 2-Morpholin-4-ylmethylbenzoic acid; 2-Morpholin-4-ylmethyl-benzoic acid

Database IDs

• CAS Number: 868543-19-5
• MDL Number: MFCD06797774
• PubChem SID: 160994265
• PubChem CID: 6484271

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%