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

• ChemBase ID: 30403
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(C(C(=O)O)CC)CCCCC1.Cl
• Canonical SMILES: CCC(C(=O)O)N1CCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-8(9(11)12)10-6-4-3-5-7-10;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: VKQBXHWSUJICLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 2-(piperidin-1-yl)butanoic acid hydrochloride
• Synonyms: 2-Piperidin-1-yl-butyric acid hydrochloride

Database IDs

• MDL Number: MFCD11506443
• PubChem SID: 160993710
• PubChem CID: 46736398

CALCULATED PROPERTIES

• Acid pKa: 2.0008793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1209327
• LogD (pH = 7.4): -1.1210084
• Log P: -1.1208597
• Molar Refractivity: 47.2326 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false