3-(methylamino)propane-1,2-diol

• ChemBase ID: 76884
• Molecular Formular: C4H11NO2
• Molecular Mass: 105.13564
• Monoisotopic Mass: 105.0789786
• SMILES: N(CC(CO)O)C
• Canonical SMILES: CNCC(CO)O
• InChI: InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3
• InChIKey: WOMTYMDHLQTCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)propane-1,2-diol
• IUPAC Traditional name: 3-(methylamino)propane-1,2-diol
• Synonyms: 2,3-Dihydroxy-N-methylpropylamine; 3-Methylamino-1,2-propanediol; 3-(Methylamino)propane-1,2-diol; 3-甲基氨基-1,2-丙烷二醇; 3-甲氨基-1,2-丙二醇

Database IDs

• CAS Number: 40137-22-2
• EC Number: 254-809-0
• MDL Number: MFCD00082732
• Beilstein Number: 1733341
• PubChem SID: 162041785; 24884214
• PubChem CID: 2734122

CALCULATED PROPERTIES

• Acid pKa: 14.005249
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.668977
• LogD (pH = 7.4): -3.4927897
• Log P: -1.5133154
• Molar Refractivity: 26.9482 cm^3
• Polarizability: 10.888223 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239-241°C
• Flash Point: 152 °C; 152°C(305°F); 305.6 °F
• Density: 1.093; 1.095 g/mL at 20 °C(lit.)
• Refractive Index: 1.4745; n20/D 1.476

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); ≥98.0% (NT); 98%; 99%
• Linear Formula: CH3NHCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 65665

Packaging
25 mL in glass bottle