3-(morpholin-4-yl)benzoic acid

• ChemBase ID: 31069
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: N1(c2cc(C(=O)O)ccc2)CCOCC1
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C11H13NO3/c13-11(14)9-2-1-3-10(8-9)12-4-6-15-7-5-12/h1-3,8H,4-7H2,(H,13,14)
• InChIKey: VSKFQESEPGOWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)benzoic acid
• Synonyms: 3-morpholinobenzoic acid; 3-morpholin-4-ylbenzoic acid; 3-Morpholin-4-yl-benzoic acid; 4-(3-Carboxyphenyl)morpholine; 3-(Morpholin-4-yl)benzoic acid

Database IDs

• CAS Number: 215309-00-5
• MDL Number: MFCD06659078
• PubChem SID: 160994376
• PubChem CID: 2795549

CALCULATED PROPERTIES

• Acid pKa: 4.7544923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.703756
• LogD (pH = 7.4): -1.0728484
• Log P: 1.5203722
• Molar Refractivity: 56.8173 cm^3
• Polarizability: 21.146235 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213.5-218.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%