(2S)-1-aminopropan-2-ol

• ChemBase ID: 2305
• Molecular Formular: C3H9NO
• Molecular Mass: 75.10966
• Monoisotopic Mass: 75.06841391
• SMILES: C[C@H](O)CN
• Canonical SMILES: C[C@@H](CN)O
• InChI: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1
• InChIKey: HXKKHQJGJAFBHI-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-aminopropan-2-ol
• IUPAC Traditional name: (2S)-1-aminopropan-2-ol
• Synonyms: (+)-Isopropanolamine; (S)-(+)-1-Amino-2-propanol; (S)-1-Aminopropan-2-ol; (S)-(+)-1-amino-2-propanol; (S)-(+)-Isopropanolamine; (2S)-1-aminopropan-2-ol; F-Loop of Vitamin B12; (+)-异丙醇胺; (S)-(+)-1-氨基-2-丙醇

Database IDs

• CAS Number: 78-96-6; 2799-17-9
• EC Number: 220-533-4
• MDL Number: MFCD00064429
• Beilstein Number: 1718868
• PubChem SID: 24846301; 46506822; 24854349; 160965757
• PubChem CID: 7311736; 7311735

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304407
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8963997
• LogD (pH = 7.4): -3.0420208
• Log P: -0.89898586
• Molar Refractivity: 20.6299 cm^3
• Polarizability: 8.402709 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.74
• LOG S: -0.05
• Solubility (Water): 9.99e+01 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL [K-O CHEM ENCYCL 4th ed 2:3 (1992)]
• Melting Point: 24-26 °C(lit.); 24-26°C
• Boiling Point: 160 °C(lit.); 160°C
• Flash Point: 159.8 °F; 71 °C; 71°C(159°F)
• Density: 0.954 g/mL at 25 °C(lit.); 0.960
• Refractive Index: 1.4490; n20/D 1.4437(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 2.6 (vs air)
• Optical Rotation: [α]20/D +18±1°, c = 1.8% in H2O; [α]20/D +18°, c = 1.8 in H2O; +18.5 (c=1.8 in water)
• Hydrophobicity(logP): -0.96 [HANSCH,C ET AL. (1995)]; -0.986

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• RTECS: UA5775000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 23-26-36-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3259 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: CH3CH(OH)CH2NH2

DETAILS

DrugBank - DB02576

Drug information: experimental

Sigma Aldrich - 238864

Packaging
1, 5 g in glass bottle