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(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one

(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one

CAS No. :50-81-7MDL No. :MFCD00064328Formula :C6H8O6Boiling Point :-Linear Structure Formula :OCOC(OH)C(OH)CHCH(OH)CH2OH

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CAS No. :50-81-7 Brand :Qitai
Formula :C6H8O6 M.W :176.12

Introduction

CAS No. :50-81-7 MDL No. :MFCD00064328
Formula : C6H8O6 Boiling Point : -
Linear Structure Formula :OCOC(OH)C(OH)CHCH(OH)CH2OH InChI Key :CIWBSHSKHKDKBQ-JLAZNSOCSA-N
M.W : 176.12 Pubchem ID :54670067
Synonyms :
L-Ascorbate;Vitamin C;Ascorbic acid, L-Ascorbic acid;NSC 218455;NSC 33832;Ascorbate
Chemical Name :(R)-5-((S)-1,2-Dihydroxyethyl)-3,4-dihydroxyfuran-2(5H)-one

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 35.12
TPSA : 107.22 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) : -8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.31
Log Po/w (XLOGP3) : -1.64
Log Po/w (WLOGP) : -1.41
Log Po/w (MLOGP) : -2.6
Log Po/w (SILICOS-IT) : -1.15
Consensus Log Po/w : -1.42

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.23
Solubility : 301.0 mg/ml ; 1.71 mol/l
Class : Highly soluble
Log S (Ali) : -0.1
Solubility : 140.0 mg/ml ; 0.793 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.49
Solubility : 5460.0 mg/ml ; 31.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

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