4-(piperidin-4-yl)butanoic acid hydrochloride

• ChemBase ID: 24816
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(O)CCCC1CCNCC1.Cl
• Canonical SMILES: OC(=O)CCCC1CCNCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c11-9(12)3-1-2-8-4-6-10-7-5-8;/h8,10H,1-7H2,(H,11,12);1H
• InChIKey: UTPNREIRALGKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(piperidin-4-yl)butanoic acid hydrochloride
• Synonyms: 4-Piperidine butyric acid hydrochloride; 4-(Piperidin-4-yl)butanoic acid hydrochloride; 4-Piperidin-4-ylbutanoic acid hydrochloride; 4-(Piperidin-4-yl)butanoic acid hydrochloride; 4-哌啶丁酸盐酸盐

Database IDs

• CAS Number: 84512-08-3
• MDL Number: MFCD02684340
• PubChem SID: 24878498; 160988123
• PubChem CID: 16217040

CALCULATED PROPERTIES

• Acid pKa: 4.6652465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5619211
• LogD (pH = 7.4): -1.514358
• Log P: -1.515165
• Molar Refractivity: 46.8524 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-117 °C(lit.)
• Flash Point: 210.2 °F; 99 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H18ClNO2

DETAILS

Sigma Aldrich - 540838

Packaging
5, 25 g in glass bottle
Application
Reactant for: Modification of 3-amidinophenylalanine-derived matriptase inhibitors1 Reactions between Weinreb amides and 2-magnesiated oxazoles2 Reactant for synthesis of: NAmPRTase inhibitors3 FK866 analogs for NAD salvage inhibition4