4-(piperidin-1-yl)butanoic acid hydrochloride

• ChemBase ID: 15581
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(C(=O)O)CCN1CCCCC1.Cl
• Canonical SMILES: OC(=O)CCCN1CCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c11-9(12)5-4-8-10-6-2-1-3-7-10;/h1-8H2,(H,11,12);1H
• InChIKey: IZVIJYFRXDQEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: butyric acid, 4-piperidino- hydrochloride
• Synonyms: Piperidin-1-ylbutanoic acid hydrochloride; 4-(piperidin-1-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06801215
• PubChem SID: 160978888
• PubChem CID: 13172081

CALCULATED PROPERTIES

• Acid pKa: 4.448009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7158893
• LogD (pH = 7.4): -1.686886
• Log P: -1.6868597
• Molar Refractivity: 47.6691 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -0.758

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl