2-Hydroxypropyl-Beta-Cyclodextrin

HCID 14049689CAS 107745-73-3

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Basic information

Standard SMILES: CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Molecular formula: C63H112O42
Average molar mass: 1,541.5 g/mol
Monoisotopic mass: 1,540.66281762

Overview

Derivative of beta-cyclodextrin that is used as an excipient for steroid drugs and as a lipid chelator.

Names & identifiers

Preferred name: 2-Hydroxypropyl-Beta-Cyclodextrin
IUPAC: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(2-hydroxypropoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
English name: 6A,6B,6C,6D,6E,6F,6G-Heptakis-O-(2-hydroxypropyl)-β-cyclodextrin
Molecular formula: C63H112O42
Molecular weight: 1541.54

Names & synonyms

2 Hydroxypropyl beta cyclodextrinHP-beta-CDHPbetaCDBetadex, Hydroxypropylbeta Hydroxypropylcyclodextrinbeta-Hydroxypropylcyclodextrin2 hydroxypropyl-beta-cyclodextrinRefChem:909949DTXSID208942812-Hydroxypropyl-Beta-CyclodextrinHydroxypropyl-Beta-Cyclodextrin107745-73-3

Show more names

VTS-270HP-beta-CyD2-Hydroxypropyl-beta-Cyclodextrin D426A,6B,6C,6D,6E,6F,6G-Heptakis-O-(2-hydroxypropyl)-β-cyclodextrinβ-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G-heptakis-O-(2-hydroxypropyl)-

Trappsol Cyclo6A,6B,6C,6D,6E,6F,6G-Heptakis-O-(2-hydroxypropyl)-beta-cyclodextrinTrappsol HPBHydroxypropylbetadexTHPBbeta-Cyclodextrin, 6A,6B,6C,6D,6E,6F,6G-heptakis-O-(2-hydroxypropyl)-Hydroxypropyl-beta-cyclodextrihydroxypropyl-beta cyclodextrin

Database identifiers

CAS: 107745-73-3、128446-35-5
PubChem CID: 14049689
DTXSID: DTXSID401017375
ChEMBL: CHEMBL577294

Properties

Computed structural properties

XLogP: -13
Topological polar surface area: 619 Å²
Hydrogen bond donors: 21
Hydrogen bond acceptors: 42
Rotatable bonds: 28
Heavy atoms: 105
Formal charge: 0
Complexity: 2,010

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Other Organic Compounds

Physical DescriptionWhite or beige powder; [Sigma-Aldrich MSDS]

Physicochemical properties

Boiling point: 1521.922 · 1521.922±60.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.411 · 1.411±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 11.817 · 11.817±0.70(predicted)

Safety & regulation

Hazard information

Regulatory Information2-Hydroxypropyl-beta-cyclodextrin: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) > 5,000 mg/kg; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]

Chemistry & industry

Pharmacology

MeSH Pharmacological ClassificationUsually inert substances added to a prescription in order to provide suitable consistency to the dosage form. These include binders, matrix, base or diluent in pills, tablets, creams, salves, etc.