2-amino-2-ethylpropane-1,3-diol

• ChemBase ID: 102219
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: CCC(N)(CO)CO
• Canonical SMILES: CCC(CO)(CO)N
• InChI: InChI=1S/C5H13NO2/c1-2-5(6,3-7)4-8/h7-8H,2-4,6H2,1H3
• InChIKey: IOAOAKDONABGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-ethylpropane-1,3-diol
• IUPAC Traditional name: 2-amino-2-ethylpropane-1,3-diol
• Synonyms: 2-amino-2-ethylpropane-1,3-diol; 2-AMINO-2-ETHYL-1,3-PROPANEDIOL; 1,1-Bis(hydroxymethyl)propylamine; 2-Amino-2-ethyl-1,3-propanediol; 2-氨基-2-乙基-1,3-丙二醇

Database IDs

• CAS Number: 115-70-8
• EC Number: 204-101-2
• MDL Number: MFCD00004680
• Merck Index: 14439
• PubChem SID: 162089790
• PubChem CID: 8282

CALCULATED PROPERTIES

• Acid pKa: 14.412244
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.135598
• LogD (pH = 7.4): -3.237767
• Log P: -1.1427968
• Molar Refractivity: 31.3358 cm^3
• Polarizability: 12.719586 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37.5-38.5 °C
• Boiling Point: 152-153 °C at 10 mmHg; 152-153°C/10mm
• Flash Point: >110°C(230°F)
• Density: 1.099; 1.099 at 20 °C (water = 1)
• Refractive Index: 1.4880
• Vapor Pressure: Low at ambient temperatures.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38; R:36/37/38
• Safety Statements: 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 02100626

Useful as a buffer