5-(morpholin-4-yl)thiophene-2-carboxylic acid

• ChemBase ID: 92202
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: s1c(ccc1C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1ccc(s1)N1CCOCC1
• InChI: InChI=1S/C9H11NO3S/c11-9(12)7-1-2-8(14-7)10-3-5-13-6-4-10/h1-2H,3-6H2,(H,11,12)
• InChIKey: JCTWKLSFVFWKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(morpholin-4-yl)thiophene-2-carboxylic acid
• Synonyms: 5-morpholinothiophene-2-carboxylic acid; 2-Carboxy-5-(morpholin-4-yl)thiophene; 4-(5-Carboxythien-2-yl)morpholine; 5-(Morpholin-4-yl)thiophene-2-carboxylic acid 97%

Database IDs

• CAS Number: 332345-27-4
• MDL Number: MFCD06496461
• PubChem SID: 162078900
• PubChem CID: 4739090

CALCULATED PROPERTIES

• Acid pKa: 4.1699834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.252116
• LogD (pH = 7.4): -1.4544045
• Log P: 1.5992495
• Molar Refractivity: 52.8671 cm^3
• Polarizability: 19.90666 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-137°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 97%