2-(4-carbamoylpiperidin-1-yl)acetic acid hydrochloride

• ChemBase ID: 16151
• Molecular Formular: C8H15ClN2O3
• Molecular Mass: 222.6693
• Monoisotopic Mass: 222.07712003
• SMILES: C(=O)(C1CCN(CC(=O)O)CC1)N.Cl
• Canonical SMILES: OC(=O)CN1CCC(CC1)C(=O)N.Cl
• InChI: InChI=1S/C8H14N2O3.ClH/c9-8(13)6-1-3-10(4-2-6)5-7(11)12;/h6H,1-5H2,(H2,9,13)(H,11,12);1H
• InChIKey: ADIGZBBVJSQUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylpiperidin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (4-carbamoylpiperidin-1-yl)acetic acid hydrochloride
• Synonyms: 2-(4-carbamoylpiperidin-1-yl)acetic acid hydrochloride; (4-Carbamoyl-piperidin-1-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06800393
• PubChem SID: 160979458
• PubChem CID: 45075164

CALCULATED PROPERTIES

• Acid pKa: 1.5927012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7955403
• LogD (pH = 7.4): -3.7977667
• Log P: -3.7955725
• Molar Refractivity: 46.2768 cm^3
• Polarizability: 18.0676 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.732

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%