3-(piperidin-1-yl)propanoic acid

• ChemBase ID: 24650
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C(=O)(CCN1CCCCC1)O
• Canonical SMILES: OC(=O)CCN1CCCCC1
• InChI: InChI=1S/C8H15NO2/c10-8(11)4-7-9-5-2-1-3-6-9/h1-7H2,(H,10,11)
• InChIKey: LPDGWMLCUHULJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(piperidin-1-yl)propanoic acid
• Synonyms: 3-(piperidin-1-yl)propanoic acid; 3-Piperidin-1-ylpropionic acid; 1-Piperidinepropionic acid; 3-Piperidin-1-ylpropanoic acid; 1-哌啶丙酸

Database IDs

• CAS Number: 26371-07-3
• EC Number: 247-633-0
• MDL Number: MFCD00006515
• PubChem SID: 24860352; 160987957
• PubChem CID: 117782

CALCULATED PROPERTIES

• Acid pKa: 3.9245443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9836992
• LogD (pH = 7.4): -1.9754639
• Log P: -1.9749836
• Molar Refractivity: 42.9141 cm^3
• Polarizability: 16.785397 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-110 °C(lit.)
• Boiling Point: 105-108 °C/0.5 mmHg(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C8H15NO2

DETAILS

Sigma Aldrich - 335924

Packaging
25 g in glass bottle
Application
Reactant for synthesis of: Protease activated receptor 2 agonists1 Selective 5-HT6 antagonists2 Kinesin Eg5 inhibitors3 Selective ketone histone deacetylase inhibitors4 JNK2 and JNK3 inhibitors5 Opioid receptor antagonists6