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CAS No.: | 13007-85-7 |
---|---|
Name: | SODIUM GLUCOHEPTONATE |
Molecular Structure: | |
Formula: | C7H14O8Na |
Molecular Weight: | 248.165 |
Synonyms: | D-glycero-D-gulo-Heptonicacid, monosodium salt (8CI,9CI);Gluceptate sodium;Seqlene 190;SodiumD-glycero-D-guloheptanoate;Sodium a-glucoheptonate; |
EINECS: | 235-849-8 |
Density: | 1.6[at 20℃] |
Boiling Point: | 727.8 °C at 760 mmHg |
Flash Point: | 407.9 °C |
Solubility: | 564g/L |
Appearance: | white to yellow crystal powder |
PSA: | 161.51000 |
LogP: | -5.46690 |
methanol
sodium α-d-glucoheptonatehydrate
2,2-dimethoxy-propane
methyl 2,3:4,5:6,7-tri-O-isopropylidene-D-glycero-D-gulo-heptonate
Conditions | Yield |
---|---|
With hydrogenchloride at 0℃; for 1h; Temperature; Reflux; Large scale; | 85% |
sodium α-d-glucoheptonatehydrate
2,2-dimethoxy-propane
methyl 2,3:4,5:6,7-tri-O-isopropylidene-D-glycero-D-gulo-heptonate
Conditions | Yield |
---|---|
With hydrogenchloride In methanol; water for 1h; Reflux; | 54% |
Conditions | Yield |
---|---|
With hydrogenchloride Reflux; | 54% |
sodium α-d-glucoheptonatehydrate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water; methanol / 1 h / Reflux 2: sulfuric acid / water; methanol / 4.25 h / 20 °C 3: lithium aluminium tetrahydride / tetrahydrofuran / 0.5 h / -40 °C / Reflux View Scheme | |
Multi-step reaction with 3 steps 1: hydrogenchloride / 1 h / 0 °C / Reflux; Large scale 2: toluene-4-sulfonic acid / methanol / 4 h / -10 °C / Large scale 3: sodium tetrahydroborate / tetrahydrofuran / 5 h / 0 °C / Large scale View Scheme |
sodium α-d-glucoheptonatehydrate
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: hydrogenchloride / water; methanol / 1 h / Reflux 2: sulfuric acid / water; methanol / 4.25 h / 20 °C 3: lithium aluminium tetrahydride / tetrahydrofuran / 0.5 h / -40 °C / Reflux 4: SiO2-supported NaIO4 / dichloromethane / 0.5 h View Scheme |
sodium α-d-glucoheptonatehydrate
L-glucose
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: hydrogenchloride / water; methanol / 1 h / Reflux 2: sulfuric acid / water; methanol / 4.25 h / 20 °C 3: lithium aluminium tetrahydride / tetrahydrofuran / 0.5 h / -40 °C / Reflux 4: SiO2-supported NaIO4 / dichloromethane / 0.5 h 5: Dowex® / water / 24 h View Scheme |
sodium α-d-glucoheptonatehydrate
methyl 2,3:4,5-di-O-isopropylidene-L-glucuronate
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydrogenchloride / water; methanol / 1 h / Reflux 2: sulfuric acid / water; methanol / 4.25 h / 20 °C 3: SiO2-supported NaIO4 / dichloromethane / 0.5 h / 20 °C View Scheme |
sodium α-d-glucoheptonatehydrate
methyl 2,3:4,5-di-O-isopropylidene-D-glycero-D-gulo-heptonate
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydrogenchloride / water; methanol / 1 h / Reflux 2: sulfuric acid / water; methanol / 4.25 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: hydrogenchloride / 1 h / 0 °C / Reflux; Large scale 2: toluene-4-sulfonic acid / methanol / 4 h / -10 °C / Large scale View Scheme |
Conditions | Yield |
---|---|
With tin(ll) chloride In acetic acid at 20℃; for 0.5h; pH=2.5 - 7; |
sodium α-d-glucoheptonatehydrate
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: hydrogenchloride / 1 h / 0 °C / Reflux; Large scale 2: toluene-4-sulfonic acid / methanol / 4 h / -10 °C / Large scale 3: sodium tetrahydroborate / tetrahydrofuran / 5 h / 0 °C / Large scale 4: sodium periodate; silica gel / dichloromethane / 1 h / Large scale View Scheme |
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The D-glycero-D-gulo-Heptonicacid, sodium salt (1:1), with CAS registry number 13007-85-7, has the systematic name of sodium (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate (non-preferred name). This chemical should be stored at the temperature of −20°C. Its classification code is Pharmaceutic aid. What's more, its EINECS is 235-849-8.
Physical properties of D-glycero-D-gulo-Heptonicacid, sodium salt (1:1): (1)ACD/LogP: -4.07; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.79; (4)ACD/LogD (pH 7.4): -7.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 92.68 Å2; (13)Flash Point: 407.9 °C; (14)Enthalpy of Vaporization: 121.34 kJ/mol; (15)Boiling Point: 727.8 °C at 760 mmHg; (16)Vapour Pressure: 1.87E-24 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
(2)InChI: InChI=1/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
(3)InChIKey: FMYOMWCQJXWGEN-KXDNYHJRBW
(4)Std. InChI: InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
(5)Std. InChIKey: FMYOMWCQJXWGEN-WYRLRVFGSA-M