2-(4-aminopiperazin-1-yl)ethan-1-ol

• ChemBase ID: 140079
• Molecular Formular: C6H15N3O
• Molecular Mass: 145.2028
• Monoisotopic Mass: 145.12151212
• SMILES: C1CN(CCN1CCO)N
• Canonical SMILES: OCCN1CCN(CC1)N
• InChI: InChI=1S/C6H15N3O/c7-9-3-1-8(2-4-9)5-6-10/h10H,1-7H2
• InChIKey: XAOHWSFGKCJOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminopiperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-aminopiperazin-1-yl)ethanol
• Synonyms: 4-Amino-1-piperazineethanol; 1-Amino-4-(2-hydroxyethyl)piperazine; 4-氨基-1-哌嗪乙醇; 1-氨基-4-(2-羟乙基)哌嗪

Database IDs

• CAS Number: 3973-70-4
• EC Number: 223-603-2
• MDL Number: MFCD00006155
• PubChem SID: 24847514; 162234323
• PubChem CID: 77597

CALCULATED PROPERTIES

• Acid pKa: 15.593096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9273777
• LogD (pH = 7.4): -2.2115746
• Log P: -1.7110026
• Molar Refractivity: 41.5199 cm^3
• Polarizability: 16.054527 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C6H15N3O

DETAILS

Sigma Aldrich - 122963

Packaging
1, 5 g in glass bottle