3-(4-methylpiperidin-1-yl)propanoic acid

• ChemBase ID: 24682
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CCC(=O)O)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CCC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-8-2-5-10(6-3-8)7-4-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: BHNUKMSGOXLYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-methylpiperidin-1-yl)propanoic acid
• Synonyms: 3-(4-Methylpiperidin-1-yl)propanoic acid hydrochloride; 3-(4-Methylpiperidin-1-yl)propanoic acid

Database IDs

• CAS Number: 765891-92-7
• MDL Number: MFCD04113982; MFCD06801090
• PubChem SID: 160987989
• PubChem CID: 1090064

CALCULATED PROPERTIES

• Acid pKa: 3.99581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6984031
• LogD (pH = 7.4): -1.6883361
• Log P: -1.6880099
• Molar Refractivity: 47.4627 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

• Partition Coefficient: 1.092

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl