2-hydroxy-2-(prop-2-enamido)acetic acid hydrate

• ChemBase ID: 136848
• Molecular Formular: C5H9NO5
• Molecular Mass: 163.12866
• Monoisotopic Mass: 163.04807239
• SMILES: C=CC(=O)NC(C(=O)O)O.O
• Canonical SMILES: OC(C(=O)O)NC(=O)C=C.O
• InChI: InChI=1S/C5H7NO4.H2O/c1-2-3(7)6-4(8)5(9)10;/h2,4,8H,1H2,(H,6,7)(H,9,10);1H2
• InChIKey: AVWMQWFKXNJQJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(prop-2-enamido)acetic acid hydrate
• IUPAC Traditional name: hydroxy(prop-2-enamido)acetic acid hydrate
• Synonyms: 2-Acrylamidoglycolic acid monohydrate; 2-丙烯酰胺基乙醇酸 一水合物

Database IDs

• CAS Number: 199926-33-5
• MDL Number: MFCD00149585
• PubChem SID: 162231116; 24855755
• PubChem CID: 16211738

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -3.1994183
• LogD (pH = 7.4): -4.317327
• Log P: -0.86107564
• Molar Refractivity: 31.2933 cm^3
• Polarizability: 12.249765 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.1348429
• H Acceptors: 4

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: H2C=CHCONHCH(OH)CO2H · H2O