Isosorbide - ≥98%(GC) , CAS No.652-67-5

CAS: 652-67-5 Cat. No.: I157515 Formula: C₆H₁₀O₄ Molecular Weight: 146.14 Beilstein Registry Number: 80510 EC Number: 211-492-3

GRADE & PURITY ≥98%(GC)

Synonyms

1,4:3,6-Dianhydro-D-sorbitol | 1,4:3,6-Dianhydrosorbitol | BIDD:GT0695 | NSC40725 | NSC-40725 | D-Glucitol, 1,4:3,6-dianhydro- | EN300-170910 | D00347 | Dianhydro-D-glucitol | 1,4-Dianhydrosorbitol | Isosorbida (INN-Spanish) | Tox21_111861 | Glucitol, 1,4

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

1,4:3,6-Dianhydro-D-sorbitol | 1,4:3,6-Dianhydrosorbitol | BIDD:GT0695 | NSC40725 | NSC-40725 | D-Glucitol, 1,4:3,6-dianhydro- | EN300-170910 | D00347 | Dianhydro-D-glucitol | 1,4-Dianhydrosorbitol | Isosorbida (INN-Spanish) | Tox21_111861 | Glucitol, 1,4

Specifications & Purity

≥98%(GC)

Biochemical and Physiological Mechanisms

Osmotic diuretic agent. Nitric oxide donor. Shows vasodilatory, antihypertensive and diuretic effects in vivo. Orally active.

Storage

Room temperature,Argon charged

Shipped In

Normal

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181710
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181710
• Canonical Smiles: C1C(C2C(O1)C(CO2)O)O
• IUPAC Name: (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
• InChIKey: KLDXJTOLSGUMSJ-JGWLITMVSA-N
• INCHI: 1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
• Isomeric SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O
• WGK Germany: 2
• RTECS: LZ4380000
• Molecular Weight: 146.14
• Beilstein: 80510
• Reaxy-Rn: 80508
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=80508&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furofurans
      • Subclass Isosorbides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furofurans
• Subclass: Isosorbides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isosorbides
• Alternative Parents: Tetrahydrofurans Secondary alcohols Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isosorbide - Tetrahydrofuran - Secondary alcohol - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isosorbides. These are organic polycyclic compounds containing an isosorbide(1,4-Dianhydrosorbitol) moiety, which consists of two -oxolan-3-ol rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in alcohols, water and ketones.
• Sensitivity: Moisture sensitive
• Specific Rotation[α]: 45° (C=5,H2O)
• Boil Point(°C): 175°C/2mmHg
• Melt Point(°C): 58-63℃
• Molecular Weight: 146.140 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 146.058 Da
• Monoisotopic Mass: 146.058 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1