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1,3-Dihydroxyacetone
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[ CAS No. 96-26-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 96-26-4
Chemical Structure| 96-26-4
Structure of 96-26-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 96-26-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
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Product Details of [ 96-26-4 ]

CAS No. :96-26-4 MDL No. :MFCD00004670
Formula : C3H6O3 Boiling Point : -
Linear Structure Formula :OHCH2C(O)CH2OH InChI Key :RXKJFZQQPQGTFL-UHFFFAOYSA-N
M.W : 90.08 Pubchem ID :670
Synonyms :

Calculated chemistry of [ 96-26-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 19.06
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.48
Log Po/w (XLOGP3) : -1.36
Log Po/w (WLOGP) : -1.46
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : -0.63
Consensus Log Po/w : -0.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.59
Solubility : 351.0 mg/ml ; 3.89 mol/l
Class : Highly soluble
Log S (Ali) : 0.65
Solubility : 404.0 mg/ml ; 4.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.61
Solubility : 366.0 mg/ml ; 4.06 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 96-26-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 96-26-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 96-26-4 ]

[ 96-26-4 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 497-09-6 ]
  • [ 96-26-4 ]
  • [ 20880-92-6 ]
Reference： [1]Carbohydrate Research,1982,vol. 107,p. 137 - 141
  • 2
  • [ 96-26-4 ]
  • [ 38993-84-9 ]
YieldReaction ConditionsOperation in experiment
32% With methylamine hydrochloride; 31-1) 5-Hydroxymethyl-1-methylimidazole The title compound was obtained in a yield of 32percent according to the procedure described in J. M. Dener, L-H Zhang, H. Rapoport, J. Org. Chem., 1993, 58, 1159 using dihydroxyacetone and methylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta3.67(s, 3H), 4.58(s, 2H), 5.37(brs, 1H), 6.76(s, 1H), 7.32(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 3
  • [ 96-26-4 ]
  • [ 50877-01-5 ]
  • [ 38993-84-9 ]
  • [ 226930-90-1 ]
YieldReaction ConditionsOperation in experiment
45% 34-1) 5-Hydroxymethyl-1-cyclohexylmethylimidazole The title compound was obtained in a yield of 45percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and cyclohexylmethylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta0.94(m, 2H), 1.16(m, 3H), 1.50-1.70(m, 6H), 3.65(d, 2H), 4.24(brs, 1H), 4.60(s, 2H), 6.85(s, 1H), 7.45(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 4
  • [ 96-26-4 ]
  • [ 541-23-1 ]
  • [ 38993-84-9 ]
  • [ 226930-98-9 ]
YieldReaction ConditionsOperation in experiment
52% 38-1) 5-Hydroxymethyl-1-(3-methyl)butylimidazole The title compound was obtained in a yield of 52percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and isoamylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta0.90(d, 6H), 1.32(m, 2H), 1.65(m, 1H), 3.67(t, 2H), 4.23(brs, 1H), 4.60(s, 2H), 6.84(s, 1H), 7.44(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 5
  • [ 96-26-4 ]
  • [ 18600-40-3 ]
  • [ 38993-84-9 ]
  • [ 915922-45-1 ]
YieldReaction ConditionsOperation in experiment
60% 39-1) 5-Hydroxymethyl-1-(2-methoxy)ethylimidazole The title compound was obtained in a yield of 60percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and 2-methoxyethylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta3.38(s, 3H), 3.42(t, 2H), 3.65(t, 2H), 4.23(brs, 1H), 4.60(s, 2H), 6.84(s, 1H), 7.44(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 6
  • [ 96-26-4 ]
  • 3-ethoxypropylamine hydrochloride [ No CAS ]
  • [ 38993-84-9 ]
  • [ 226931-06-2 ]
YieldReaction ConditionsOperation in experiment
61% 41-1) 5-Hydroxymethyl-1-(3-ethoxy)propylimidazole The title compound was obtained in a yield of 61percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and 3-ethoxypropylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta1.20(t, 3H), 1.72(m, 2H), 3.50(s, 4H), 3.63(t, 2H), 4.23(brs, 1H), 4.60(s, 2H), 6.84(s, 1H), 7.44(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 7
  • [ 96-26-4 ]
  • [ 26177-45-7 ]
  • [ 38993-84-9 ]
  • [ 226931-22-2 ]
YieldReaction ConditionsOperation in experiment
65% 47-1) 5-Hydroxymethyl-1(4-methylbenzyl)imidazole The title compound was obtained in a yield of 65percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and 4-methylbenzylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta2.32(s, 3H), 4.50(s, 2H), 5.19(s, 2H), 6.95(s, 1H), 7.05(d, 2H), 7.15(d, 2H), 7.59(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 8
  • [ 96-26-4 ]
  • [ 17061-61-9 ]
  • [ 38993-84-9 ]
  • [ 226931-15-3 ]
YieldReaction ConditionsOperation in experiment
30% 43-1) 5-Hydroxymethyl-1-(4-methoxybenzyl)imidazole The title compound was obtained in a yield of 30percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and 4-methoxybenzylamine hydrochloride as starting materials. 1H NMR(CDCl3+CD3OD) delta3.75(s, 3H), 4.50(s, 2H), 5.15(s, 2H), 6.86(m, 3H), 7.08(d, 2H), 7.42(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 9
  • [ 96-26-4 ]
  • [ 142-95-0 ]
  • [ 38993-84-9 ]
  • [ 226930-94-5 ]
YieldReaction ConditionsOperation in experiment
52% 36-1) 5-Hydroxymethyl-1-octylimidazole The title compound was obtained in a yield of 52percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and octylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta0.88(t, 3H), 1.18(brs, 2H), 1.30(brs, 10H), 1.42(m, 2H), 3.67(t, 2H), 4.23(brs, 1H), 4.60(s, 2H), 6.84(s, 1H), 7.44(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 10
  • [ 96-26-4 ]
  • [ 42365-50-4 ]
  • [ 38993-84-9 ]
  • [ 226931-24-4 ]
YieldReaction ConditionsOperation in experiment
60% 48-1) 5-Hydroxymethyl-1-(3-methylbenzyl)imidazole The title compound was obtained in a yield of 60percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and 3-methylbenzylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta2.27(s, 3H), 4.45(s, 2H), 4.52(br, 1H), 5.13(s, 2H), 6.80(d, 1H), 6.90(m, 2H), 7.08(m, 1H), 7.17(m, 1H), 7.34(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 11
  • [ 96-26-4 ]
  • [ 42365-42-4 ]
  • [ 38993-84-9 ]
  • [ 226931-17-5 ]
YieldReaction ConditionsOperation in experiment
60% 44-1) 5-Hydroxymethyl-1-(3-chlorobenzyl)imidazole The title compound was obtained in a yield of 60percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and 3-chlorobenzylamine hydrochloride as starting materials. 1H NMR(CDCl3+CD3OD) delta3.81(s, 3H), 4.47(s, 2H), 5.25(s, 2H), 6.99(s, 1H), 7.05(m, 1H), 7.14(s, 1H), 7.30(d, 2H), 7.61(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 12
  • [ 96-26-4 ]
  • [ 143-09-9 ]
  • [ 38993-84-9 ]
  • [ 226930-96-7 ]
YieldReaction ConditionsOperation in experiment
52% 37-1) 5-Hydroxymethyl-1-decylimidazole The title compound was obtained in a yield of 52percent according to the same procedure as Preparation 31-1) using dihydroxyacetone and decylamine hydrochloride as starting materials. 1H NMR(CDCl3) delta0.88(t, 3H), 1.04(brs, 2H), 1.30(brs, 14H), 1.42(m, 2H), 3.68(t, 2H), 4.23(brs, 1H), 4.60(s, 2H), 6.84(s, 1H), 7.44(s, 1H)
Reference： [1]Patent: US6268363,2001,B1
  • 13
  • [ 497-09-6 ]
  • [ 96-26-4 ]
  • [ 87-79-6 ]
Reference： [1]Chemistry - A European Journal,2011,vol. 17,p. 2623 - 2632

Tags: 96-26-4 synthesis path| 96-26-4 SDS| 96-26-4 COA| 96-26-4 purity| 96-26-4 application| 96-26-4 NMR| 96-26-4 COA| 96-26-4 structure

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Technical Information

• Appel Reaction • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Fischer Indole Synthesis • Grignard Reaction • Heat of Combustion • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Jones Oxidation • Lawesson's Reagent • Leuckart-Wallach Reaction • Martin's Sulfurane Dehydrating Reagent • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Alcohols • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions with Organometallic Reagents • Reformatsky Reaction • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Swern Oxidation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction
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