ジケグラック

2,3:4,6-di-O-Isopropylidene-2-keto-L-gulonic acid

HCID 65420CAS 18467-77-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: FWCBATIDXGJRMF-FLNNQWSLSA-N
分子式: C12H18O7
平均分子量: 274.27 g/mol
単同位体質量: 274.10525292

概要

Dikegulac is a member of dioxanes.

名称と識別子

優先名称: 2,3:4,6-di-O-Isopropylidene-2-keto-L-gulonic acid
IUPAC: (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acid
現地名: ジケグラック
英語名: DIKEGULAC DIHYDRAT
分子式: C12H18O7
分子量: 274.27

名称と別名

Diprogulic Acid18467-77-1Acido diprogulicoAcide diproguliqueAcidum diprogulicumDTXSID00474543981541LXDDTXCID80274542,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acidRefChem:589072242-348-8Dikegulac

名称をさらに表示

ジケグラックジプログル酸dikegulac hydrateDIKEGULAC DIHYDRATDIKEGULAC DIHYDRATEDIACETONE-2-KETOGULONICACIDOxogulonic acid diacetonideDiacetone-2-oxo-L-gulonic acid2,3,4,6-DIACETONE-2-KETOGULONIC ACIDDiprogulic acid (and its sodium salt)DIKEGULAC MONOHYDRATE PESTANAL 250 MG

Diprogulic acid [INN](-)-2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic Acid2,3:4,6-Di-O-isopropylidene-alpha-L-xylo-hexulofuranosonic acid(1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylic acidalpha-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-Dikegulac [ISO]UNII-3981541LXDAcide diprogulique [INN-French]

データベース識別子

CAS: 18467-77-1
PubChem CID: 65420
DTXSID: DTXSID0047454
ChEMBL: CHEMBL2110720
ChEBI: CHEBI:81986
UNII: 3981541LXD
EC Number: 242-348-8
Nikkaji: J41.419K

物性

構造計算による物性

XLogP: 0
極性表面積: 83.5 Å²
水素結合供与体数: 1
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 19
形式電荷: 0
複雑度: 418

実験および物理化学的性質

Pesticides · 2 件

Plant Growth Regulators

Active substance -> EU Pesticides database: Not approved

Collision Cross Section160.6 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0047454]

物理化学的性質

融点: 88 · 88-90 °C(lit.)
沸点: 375 ℃ · 375℃
比重(密度): 1.281 · 1.281
闪点: 140 ℃ · 140℃
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 1.77 · 1.77±0.60(Predicted)
Henry's Law Constant: 5.2 · 5.2×1010 mol/(m3Pa) at 25℃, HSDB (2015)
EPAの化学物質情報: -2 · .alpha.-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)- (18467-77-1)

安全と法規制

危険有害性情報

Regulatory InformationReg. (EC) No 2076/2002

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29329990
safety_code: 22-24/25

化学と産業

用途と製造

General Manufacturing Information.alpha.-L-xylo-2-Hexulofuranosonic acid, 2,3:4,6-bis-O-(1-methylethylidene)-: ACTIVE

調製方法 · 1 件

純化方法Dissolve -DAG in Et2O, filter, dry (MgSO4) it, filter it again and evaporate to give a yellow oil. Addition of one drop of H2O induces crystallisation to the monohydrate, which also forms rhombic crystals on recrystallisation from 95% EtOH/H2O at room temperature. [Flatt et al. Synthesis 815 1979, Reichstein & Grussner Helv Chim Acta 17 311 1934, Takagi & Jeffrey Acta Crystallogr Sect B 34 2932 1978, cf Org Synth 55 80 1976, Beilstein 19/12 V 520.]

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