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Molecule
Alvocidib
CAS: 146426-40-6 · C21H20ClNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146426-40-6
- Molecular Formula
- C21H20ClNO5
- Molecular Mass
- 401.85 g/mol
Identifiers
CAS Registry Number
146426-40-6
SMILES
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChI Key
BIIVYFLTOXDAOV-YVEFUNNKSA-N
InChI
InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
Names and Synonyms
- Alvocidib Common Name
- 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]- Synonym
- 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, cis-(-)- Synonym
- 2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-4H-1-benzopyran-4-one Synonym
- L 86-8275 Synonym
- Flavopiridol Synonym
- HMR 1275 Synonym
- Alvocidib Synonym
- (-)-2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-1-benzopyran-4-one Synonym
- HL 275 Synonym
- L 868275 Synonym
- DSP 2033 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.85 g/mol | CAS Common Chemistry |
| 401.8460000000001 g/mol | RDKit | |
| 401.846 g/mol | RDKit | |
| 401.843 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alvocidib | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C1=C(O)C=C(O)C2C3CCN(C)CC3O)C=4C=CC=CC4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIIVYFLTOXDAOV-YVEFUNNKSA-N | CAS Common Chemistry |
| Melting Point | 52.5 °C | CAS Common Chemistry |
| Name | Alvocidib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.14 Ų | RDKit |
| 90.0 Ų | chempirical lib | |
| LogP | 3.3046000000000015 | RDKit |
| 3.3046 | RDKit | |
| 3.42 | chempirical lib | |
| Molar Refractivity | 107.12140000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 401.10300041999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 401.85 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20ClNO5.
