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Molecule
4H-1-Benzopyran-4-One, 2-(2-Chlorophenyl)-5,7-Dihydroxy-8-[(3S,4R)-3-Hydroxy-1-Methyl-4-Piperidinyl]-, Hydrochloride (1:1)
CAS: 131740-09-5 · C21H21Cl2NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131740-09-5
- Molecular Formula
- C21H21Cl2NO5
- Molecular Mass
- 438.31 g/mol
Identifiers
CAS Registry Number
131740-09-5
SMILES
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.Cl
InChI Key
LGMSNQNWOCSPIK-LWHGMNCYSA-N
InChI
InChI=1S/C21H20ClNO5.ClH/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;1H/t12-,17+;/m0./s1
Names and Synonyms
- 4H-1-Benzopyran-4-One, 2-(2-Chlorophenyl)-5,7-Dihydroxy-8-[(3S,4R)-3-Hydroxy-1-Methyl-4-Piperidinyl]-, Hydrochloride (1:1) Systematic Name
- 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-, hydrochloride (1:1) Synonym
- 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-4-piperidinyl)-, hydrochloride, cis-(-)- Synonym
- 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-, hydrochloride Synonym
- NSC 649890 Synonym
- HL 275 hydrochloride Synonym
- Alvocidib hydrochloride Synonym
- MDL 107826A Synonym
- L 868275 hydrochloride Synonym
- HMR 1275 hydrochloride Synonym
- L 86-8275 hydrochloride Synonym
- 2-(2-chlorophenyl)-5,7-dihydroxy-8-((3S,4R)-3-hydroxy-1-methylpiperidin-4-yl)-4H-chromen-4-one hydrochloride Synonym
- Flavopiridol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.31 g/mol | CAS Common Chemistry |
| 438.3070000000001 g/mol | RDKit | |
| 438.307 g/mol | RDKit | |
| 438.301 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1C=C(OC=2C1=C(O)C=C(O)C2C3CCN(C)CC3O)C=4C=CC=CC4Cl | CAS Common Chemistry |
| InChI | InChI=1S/C21H20ClNO5.ClH/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;1H/t12-,17+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LGMSNQNWOCSPIK-LWHGMNCYSA-N | CAS Common Chemistry |
| Name | 4H-1-Benzopyran-4-one, 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-4-piperidinyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 3.726400000000002 | RDKit |
| 3.7264 | RDKit | |
| Molar Refractivity | 114.36940000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 437.07967813199997 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 = 438.31 g/mol. Edit any field — others recompute live.
