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Molecule
Β-D-Glucopyranosiduronic Acid, 5-Bromo-4-Chloro-1H-Indol-3-Yl, Compd. With Cyclohexanamine (1:1)
CAS: 114162-64-0 · C20H26BrClN2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 114162-64-0
- Molecular Formula
- C20H26BrClN2O7
- Molecular Mass
- 521.79 g/mol
Identifiers
CAS Registry Number
114162-64-0
SMILES
NC1CCCCC1.O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O
InChI Key
JXCKZXHCJOVIAV-CYRSAHDMSA-N
InChI
InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
Names and Synonyms
- Β-D-Glucopyranosiduronic Acid, 5-Bromo-4-Chloro-1H-Indol-3-Yl, Compd. With Cyclohexanamine (1:1) Synonym
- β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1) Synonym
- X-Gluc Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 521.79 g/mol | CAS Common Chemistry |
| 521.7920000000001 g/mol | RDKit | |
| 521.792 g/mol | RDKit | |
| 522.797 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1OC(OC2=CNC=3C=CC(Br)=C(Cl)C23)C(O)C(O)C1O.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13BrClNO7.C6H13N/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JXCKZXHCJOVIAV-CYRSAHDMSA-N | CAS Common Chemistry |
| Name | β-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl, compd. with cyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.26000000000002 Ų | RDKit |
| 158.26 Ų | RDKit | |
| 154.47 Ų | chempirical lib | |
| LogP | 2.1325999999999987 | RDKit |
| 2.1326 | RDKit | |
| Molar Refractivity | 117.01430000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| 0.6 | chempirical lib | |
| Exact Mass | 520.061190952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 521.79 g/mol. Edit any field — others recompute live.
