N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

• ChemBase ID: 151888
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C=CC(=O)NC(CO)(CO)CO
• Canonical SMILES: OCC(NC(=O)C=C)(CO)CO
• InChI: InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)
• InChIKey: MVBJSQCJPSRKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
• IUPAC Traditional name: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
• Synonyms: NAT; TRIS-acrylamide; N-[Tris(hydroxymethyl)methyl]acrylamide; Acrylamidotris(hydroxymethyl)methane; N-Acryloyltris(hydroxymethyl)aminomethane; TRIS-丙烯酰胺; N-[三(羟甲基)甲基]丙烯酰胺; N-丙烯酰(三羟甲基)氨基甲烷

Database IDs

• CAS Number: 13880-05-2
• EC Number: 237-645-4
• MDL Number: MFCD00081045
• Beilstein Number: 2081162
• PubChem SID: 162246034; 24862471
• PubChem CID: 83788

CALCULATED PROPERTIES

• Acid pKa: 13.111706
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.13709
• LogD (pH = 7.4): -2.1370902
• Log P: -2.1370895
• Molar Refractivity: 42.447 cm^3
• Polarizability: 16.561445 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138°C; 136-141 °C(lit.)

Safety Information

• Storage Warning: Light Sensitive & Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 93%; 99%
• Contains: ≤7% KCl
• Linear Formula: H2C=CHCONHC(CH2OH)3

DETAILS

Sigma Aldrich - 364959

Packaging
5, 25 g in glass bottle