3-(1-methylpiperidin-2-yl)propanoic acid hydrate

• ChemBase ID: 144298
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: CN1CCCCC1CCC(=O)O.O
• Canonical SMILES: OC(=O)CCC1CCCCN1C.O
• InChI: InChI=1S/C9H17NO2.H2O/c1-10-7-3-2-4-8(10)5-6-9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H2
• InChIKey: TUSMEQHEGYVZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylpiperidin-2-yl)propanoic acid hydrate
• IUPAC Traditional name: 3-(1-methylpiperidin-2-yl)propanoic acid hydrate
• Synonyms: 3-(1-Methylpiperidin-2-yl)propanoic acid hydrate

Database IDs

• MDL Number: MFCD13193861
• PubChem SID: 162238513
• PubChem CID: 47000748

CALCULATED PROPERTIES

• Acid pKa: 4.447905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6561408
• LogD (pH = 7.4): -1.627123
• Log P: -1.6271099
• Molar Refractivity: 47.3393 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H19NO3

DETAILS

Sigma Aldrich - CBR01004

Analysis Note
may contain up to 1 eq water
Other Notes
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Legal Information
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