3-aminopiperidine-2,6-dione hydrochloride

• ChemBase ID: 69713
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: N1C(=O)C(CCC1=O)N.Cl
• Canonical SMILES: NC1CCC(=O)NC1=O.Cl
• InChI: InChI=1S/C5H8N2O2.ClH/c6-3-1-2-4(8)7-5(3)9;/h3H,1-2,6H2,(H,7,8,9);1H
• InChIKey: YCPULGHBTPQLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopiperidine-2,6-dione hydrochloride
• IUPAC Traditional name: 3-aminopiperidine-2,6-dione hydrochloride
• Synonyms: 3-Aminopiperidine-2,6-dione hydrochloride

Database IDs

• CAS Number: 2686-86-4; 24666-56-6
• MDL Number: MFCD11042437
• PubChem SID: 162035438
• PubChem CID: 134548

CALCULATED PROPERTIES

• Acid pKa: 11.622135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.758086
• LogD (pH = 7.4): -1.6078079
• Log P: -1.5268506
• Molar Refractivity: 30.0321 cm^3
• Polarizability: 12.091151 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.403

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%