2-(piperazin-1-yl)acetic acid hydrate

• ChemBase ID: 88702
• Molecular Formular: C6H14N2O3
• Molecular Mass: 162.18696
• Monoisotopic Mass: 162.10044232
• SMILES: OC(=O)CN1CCNCC1.O
• Canonical SMILES: OC(=O)CN1CCNCC1.O
• InChI: InChI=1S/C6H12N2O2.H2O/c9-6(10)5-8-3-1-7-2-4-8;/h7H,1-5H2,(H,9,10);1H2
• InChIKey: XQZJPHXZNNGXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)acetic acid hydrate
• IUPAC Traditional name: piperazin-1-ylacetic acid hydrate
• Synonyms: 1-(Carboxymethyl)piperazine hydrate; (Piperazin-1-yl)acetic acid hydrate; 1-Piperazineacetic acid monohydrate; Piperazinoacetic acid monohydrate; 2-(1-Piperazinyl)acetic acid monohydrate

Database IDs

• CAS Number: 667462-09-1; 37478-58-3
• MDL Number: MFCD03410261
• PubChem SID: 162075623
• PubChem CID: 2760429

CALCULATED PROPERTIES

• Acid pKa: 1.7532312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6962945
• LogD (pH = 7.4): -3.4880877
• Log P: -3.4920206
• Molar Refractivity: 36.8281 cm^3
• Polarizability: 14.650133 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >220(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C6H12N2O2 · H2O