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Name	D-glycero-D-gulo-Heptonicacid, sodium salt (1:1)	EINECS	235-849-8
CAS No.	13007-85-7	Density	1.6[at 20℃]
PSA	161.51000	LogP	-5.46690
Solubility	564g/L	Melting Point	N/A
Formula	C₇H₁₄O₈Na	Boiling Point	727.8 °C at 760 mmHg
Molecular Weight	248.165	Flash Point	407.9 °C
Transport Information	N/A	Appearance	white to yellow crystal powder
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	D-glycero-D-gulo-Heptonicacid, monosodium salt (8CI,9CI);Gluceptate sodium;Seqlene 190;SodiumD-glycero-D-guloheptanoate;Sodium a-glucoheptonate;

D-glycero-D-gulo-Heptonicacid, sodium salt (1:1) Synthetic route

: 67-56-1
methanol

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 77-76-9
2,2-dimethoxy-propane

: 1595285-44-1
methyl 2,3:4,5:6,7-tri-O-isopropylidene-D-glycero-D-gulo-heptonate

Conditions

Conditions	Yield
With hydrogenchloride at 0℃; for 1h; Temperature; Reflux; Large scale;	85%

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 77-76-9
2,2-dimethoxy-propane

: 1595285-44-1
methyl 2,3:4,5:6,7-tri-O-isopropylidene-D-glycero-D-gulo-heptonate

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water for 1h; Reflux;	54%

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 77-76-9
2,2-dimethoxy-propane

: C22H40O8

Conditions

Conditions	Yield
With hydrogenchloride Reflux;	54%

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 2,3:4,5-di-O-isopropylidene-D-glycero-D-gulo-heptitol

Conditions

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

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 2,3:4,5-di-O-isopropylidene-L-glucitol

Conditions

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

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 921-60-8
L-glucose

Conditions

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

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 1595285-45-2
methyl 2,3:4,5-di-O-isopropylidene-L-glucuronate

Conditions

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

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: 1595285-46-3
methyl 2,3:4,5-di-O-isopropylidene-D-glycero-D-gulo-heptonate

Conditions

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

: (199)Re-perrhenate ion

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: C14H24O19Re(1-)

Conditions

Conditions	Yield
With tin(ll) chloride In acetic acid at 20℃; for 0.5h; pH=2.5 - 7;

: 13007-85-7
sodium α-d-glucoheptonatehydrate

: (2S,3R,4S,5S)-6-hydroxy-2,3:4,5-bis(isopropylenedioxy)hexanal

Conditions

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

D-glycero-D-gulo-Heptonicacid, sodium salt (1:1) Specification

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

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