5-(4-hydroxypiperidin-1-yl)thiophene-2-carbaldehyde

• ChemBase ID: 40552
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(sc(cc1)C=O)N1CCC(CC1)O
• Canonical SMILES: O=Cc1ccc(s1)N1CCC(CC1)O
• InChI: InChI=1S/C10H13NO2S/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11/h1-2,7-8,13H,3-6H2
• InChIKey: QGNLQHONMNFZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-hydroxypiperidin-1-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(4-hydroxypiperidin-1-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(4-Hydroxypiperidino)-2-thiophenecarbaldehyde; 2-Formyl-5-(4-hydroxypiperidin-1-yl)thiophene; 1-(5-Formylthien-2-yl)-4-hydroxypiperidine; 5-(4-Hydroxypiperidin-1-yl)thiophene-2-carboxaldehyde; 5-(4-Hydroxypiperidin-1-yl)thiophene-2-carbaldehyde

Database IDs

• CAS Number: 207290-72-0
• MDL Number: MFCD03425728
• PubChem SID: 162045315
• PubChem CID: 2763540

CALCULATED PROPERTIES

• Acid pKa: 15.177787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1907289
• LogD (pH = 7.4): 1.1907289
• Log P: 1.1907289
• Molar Refractivity: 56.8447 cm^3
• Polarizability: 21.161762 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

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

Product Information

• Purity: >95%; 97%