4-(morpholin-4-ylmethyl)benzoic acid

• ChemBase ID: 30154
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C(=O)(c1ccc(CN2CCOCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C12H15NO3/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)
• InChIKey: QYBXZYYECZFQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-ylmethyl)benzoic acid; 4-[(morpholin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-(morpholin-4-ylmethyl)benzoic acid
• Synonyms: 4-Morpholin-4-ylmethyl-benzoic acid; 4-(morpholinomethyl)benzoic acid; 4-(4-Morpholinylmethyl)benzoic acid; 4-Morpholin-4-ylMethylbenzoic acid; 4-(morpholin-4-ylmethyl)benzoic acid; 4-(4-甲基吗啉)苯甲酸

Database IDs

• CAS Number: 62642-62-0
• EC Number: None
• MDL Number: MFCD01167722
• PubChem SID: 160993461
• PubChem CID: 703507

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: 179-183°C; 182 - 184°C
• Hydrophobicity(logP): -0.638

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%