3-(3-methylpiperidin-1-yl)propanoic acid hydrochloride

• ChemBase ID: 24101
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N1(CCC(=O)O)CC(CCC1)C.Cl
• Canonical SMILES: CC1CCCN(C1)CCC(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-8-3-2-5-10(7-8)6-4-9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: TYIGNAOGXADSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylpiperidin-1-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(3-methylpiperidin-1-yl)propanoic acid hydrochloride
• Synonyms: 3-(3-Methyl-piperidin-1-yl)-propionic acid hydrochloride

Database IDs

• MDL Number: MFCD09997647
• PubChem SID: 160987408
• PubChem CID: 44118484

CALCULATED PROPERTIES

• Acid pKa: 3.9901817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.620653
• LogD (pH = 7.4): -1.6104206
• Log P: -1.6102778
• Molar Refractivity: 47.3857 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