4-(dimethylamino)piperidine-4-carboxylic acid

• ChemBase ID: 17274
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C1(C(=O)O)(N(C)C)CCNCC1
• Canonical SMILES: CN(C1(CCNCC1)C(=O)O)C
• InChI: InChI=1S/C8H16N2O2/c1-10(2)8(7(11)12)3-5-9-6-4-8/h9H,3-6H2,1-2H3,(H,11,12)
• InChIKey: HGEOLLFBMMRLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(dimethylamino)piperidine-4-carboxylic acid
• Synonyms: 4-Dimethylamino-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07643276
• PubChem SID: 160980581
• PubChem CID: 6484276

CALCULATED PROPERTIES

• Acid pKa: 1.8163036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.741682
• LogD (pH = 7.4): -3.9974604
• Log P: -3.1594512
• Molar Refractivity: 46.2689 cm^3
• Polarizability: 18.314745 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false