2-methyl-3-(piperidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 33419
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(C(=O)O)(CN1CCCCC1)C.Cl
• Canonical SMILES: CC(C(=O)O)CN1CCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-8(9(11)12)7-10-5-3-2-4-6-10;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: WZSNWDHCCPBNSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(piperidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-methyl-3-(piperidin-1-yl)propanoic acid hydrochloride
• Synonyms: 2-methyl-3-(piperidin-1-yl)propanoic acid hydrochloride; 2-Methyl-3-piperidin-1-ylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD07211808
• PubChem SID: 160996726
• PubChem CID: 43810764

CALCULATED PROPERTIES

• Acid pKa: 3.944929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.441638
• LogD (pH = 7.4): -1.4324584
• Log P: -1.4322948
• Molar Refractivity: 47.4886 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.496

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl