4-(morpholine-4-carbonyl)benzoic acid

• ChemBase ID: 143959
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1cc(ccc1C(=O)N1CCOCC1)C(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)N1CCOCC1
• InChI: InChI=1S/C12H13NO4/c14-11(13-5-7-17-8-6-13)9-1-3-10(4-2-9)12(15)16/h1-4H,5-8H2,(H,15,16)
• InChIKey: BFTPXPCTGHARJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-carbonyl)benzoic acid
• IUPAC Traditional name: 4-(morpholine-4-carbonyl)benzoic acid
• Synonyms: 4-(4-Morpholinylcarbonyl)benzoic acid; 4-(4-morpholinylcarbonyl)benzoic acid

Database IDs

• CAS Number: 160816-43-3
• MDL Number: MFCD01203164
• PubChem SID: 162238176
• PubChem CID: 4714236

CALCULATED PROPERTIES

• Acid pKa: 3.739653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0502002
• LogD (pH = 7.4): -2.578751
• Log P: 0.7103207
• Molar Refractivity: 61.2605 cm^3
• Polarizability: 22.887098 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H13NO4

DETAILS

Sigma Aldrich - CBR00086

Other Notes
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