(2S)-3-aminopropane-1,2-diol

• ChemBase ID: 88770
• Molecular Formular: C3H9NO2
• Molecular Mass: 91.10906
• Monoisotopic Mass: 91.06332853
• SMILES: NC[C@@H](CO)O
• Canonical SMILES: NC[C@@H](CO)O
• InChI: InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/t3-/m0/s1
• InChIKey: KQIGMPWTAHJUMN-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-aminopropane-1,2-diol
• IUPAC Traditional name: C3H9NO2; 3-aminopropane-1,2-diol
• Synonyms: (2S)-3-Amino-1,2-dihydroxypropane; (2S)-2,3-Dihydroxypropylamine; (2S)-3-Aminopropane-1,2-diol; (S)-3-Amino-1,2-propanediol; (S)-(-)-3-Amino-1,2-propanediol; (S)-3-Aminopropane-1,2-diol; (S)-3-氨基-1,2-丙二醇; (S)-(-)-3-氨基-1,2-丙二醇

Database IDs

• CAS Number: 61278-21-5
• MDL Number: MFCD00798260
• Beilstein Number: 1719122
• PubChem SID: 24870946; 162075678
• PubChem CID: 440902

CALCULATED PROPERTIES

• Acid pKa: 14.010801
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8980155
• LogD (pH = 7.4): -3.7473752
• 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: 54-56°C; 55°C
• Boiling Point: 117-119 °C/0.4 mmHg(lit.); 117-119°C/0.4mm; 117-119/0.4mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.175; 1.175 g/mL at 25 °C(lit.)
• Refractive Index: 1.483; n20/D 1.483(lit.)
• Optical Rotation: [α]23/D -12±2° (neat or melt)

Safety Information

• Storage Warning: Corrosive/Store under Argon/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• 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 3259 8/PG 2

Product Information

• Purity: 97%; 98%
• Impurities: <0.5 mol
• Linear Formula: H2NCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 473960

Packaging
1 g in glass bottle