3-amino-1-hydroxypyrrolidin-2-one

• ChemBase ID: 131855
• Molecular Formular: C4H8N2O2
• Molecular Mass: 116.11852
• Monoisotopic Mass: 116.05857751
• SMILES: C1CN(C(=O)C1N)O
• Canonical SMILES: O=C1C(N)CCN1O
• InChI: InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2
• InChIKey: HCKUBNLZMKAEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-hydroxypyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-hydroxypyrrolidin-2-one
• Synonyms: (±)-HA-966; 3-AMINO-1-HYDROXY-PYRROLIDIN-2-ONE; (±)-3-氨基-1-羟基-2-吡咯烷酮

Database IDs

• CAS Number: 1003-51-6
• MDL Number: MFCD00069208
• PubChem SID: 24890516; 162226132
• PubChem CID: 1232

CALCULATED PROPERTIES

• Acid pKa: 7.697764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.009771
• LogD (pH = 7.4): -2.3992252
• Log P: -2.1607883
• Molar Refractivity: 27.1286 cm^3
• Polarizability: 10.807822 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98%