1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid hydrate

• ChemBase ID: 15054
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: N1(CCC(CC1)C(=O)O)C1CCN(CC1)C.O
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)C(=O)O.O
• InChI: InChI=1S/C12H22N2O2.H2O/c1-13-6-4-11(5-7-13)14-8-2-10(3-9-14)12(15)16;/h10-11H,2-9H2,1H3,(H,15,16);1H2
• InChIKey: PWSJDKALORYYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid hydrate
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)piperidine-4-carboxylic acid hydrate
• Synonyms: 1-(1-Methylpiperidin-4-yl)piperidine-4-carboxylic acid sesquihydrate

Database IDs

• CAS Number: 849925-07-1
• MDL Number: MFCD03645489
• PubChem SID: 160978361
• PubChem CID: 2761155

CALCULATED PROPERTIES

• Acid pKa: 4.0183372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.089225
• LogD (pH = 7.4): -2.6285691
• Log P: -2.4608936
• Molar Refractivity: 63.8211 cm^3
• Polarizability: 24.941086 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >130°C; >130°C(dec)

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%