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

• ChemBase ID: 283566
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: c1(sc(cc1)CN1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)CN1CCOCC1
• InChI: InChI=1S/C10H13NO3S/c12-10(13)9-2-1-8(15-9)7-11-3-5-14-6-4-11/h1-2H,3-7H2,(H,12,13)
• InChIKey: DSRVTNAXULZVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-ylmethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(morpholin-4-ylmethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(morpholin-4-ylmethyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803439
• PubChem SID: 180669097
• PubChem CID: 20099138

CALCULATED PROPERTIES

• Acid pKa: 2.4397008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2646316
• LogD (pH = 7.4): -1.8030869
• Log P: -1.2497917
• Molar Refractivity: 57.6054 cm^3
• Polarizability: 22.0972 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.874

Product Information

• Purity: 95%