2-aminopropane-1,3-diol

• ChemBase ID: 19153
• Molecular Formular: C3H9NO2
• Molecular Mass: 91.10906
• Monoisotopic Mass: 91.06332853
• SMILES: OCC(N)CO
• Canonical SMILES: OCC(CO)N
• InChI: InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2
• InChIKey: KJJPLEZQSCZCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropane-1,3-diol
• IUPAC Traditional name: 2-aminopropane-1,3-diol
• Synonyms: 2-Amino-1,3-propanediol; Serinol; 2-Amino-1,3-propanediol; 2-aminopropane-1,3-diol; 2-Amino-1,3-propanediol; Serinol; 2-Amino-1,3-dihydroxypropane; 2-Aminopropane-1,3-diol 99%; 2-氨基-1,3-丙烷二醇; 2-氨基-1,3-丙二醇; 丝氨醇; 丝氨醇; 2-氨基-1,3-丙二醇

Database IDs

• CAS Number: 534-03-2
• EC Number: 208-584-0
• MDL Number: MFCD00051487
• Beilstein Number: 635683
• PubChem SID: 24865206; 24861950; 160982460
• PubChem CID: 68294

CALCULATED PROPERTIES

• Acid pKa: 14.752636
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8994164
• LogD (pH = 7.4): -3.755068
• Log P: -1.9458958
• Molar Refractivity: 22.1736 cm^3
• Polarizability: 9.061876 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-55 °C(lit.); 52-56°C; 52-56°C; 55-57°C
• Boiling Point: 128°C/0.8mm; 128°C/0.8mm; 277 °C(lit.)
• Flash Point: >110°C; 113 °C; 235.4 °F
• Hydrophobicity(logP): -1.49

Safety Information

• Storage Warning: Corrosive/Hygroscopic/Store under Argon; Hygroscopic; IRRITANT, MOISTURE SENSITIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3263; UN3259
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H313
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3263 8/PG 2

Product Information

• Purity: ≥97.0%; 95%; 97%; 98%
• Grade: purum
• Linear Formula: HOCH2CH(NH2)CH2OH
• Empirical Formula (Hill Notation): C3H9NO2

DETAILS

Sigma Aldrich - 357898

Packaging
1, 5 g in glass bottle