3-(morpholin-4-ylmethyl)benzoic acid

• ChemBase ID: 66450
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1cc(ccc1)CN1CCOCC1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C12H15NO3/c14-12(15)11-3-1-2-10(8-11)9-13-4-6-16-7-5-13/h1-3,8H,4-7,9H2,(H,14,15)
• InChIKey: LZLRLAYVCUNAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)benzoic acid
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)benzoic acid
• Synonyms: 3-(Morpholinomethyl)benzoic acid; 3-Morpholin-4-ylmethylbenzoic acid

Database IDs

• CAS Number: 67451-81-4
• MDL Number: MFCD05841588
• PubChem SID: 162032188
• PubChem CID: 7152692

CALCULATED PROPERTIES

• Acid pKa: 3.4875665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1009834
• LogD (pH = 7.4): -1.6759806
• Log P: -1.0947114
• Molar Refractivity: 60.9314 cm^3
• Polarizability: 23.353725 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+%