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Molecule
Β-Lapachone
CAS: 4707-32-8 · C15H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4707-32-8
- Molecular Formula
- C15H14O3
- Molecular Mass
- 242.27 g/mol
Identifiers
CAS Registry Number
4707-32-8
SMILES
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChI Key
QZPQTZZNNJUOLS-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
Names and Synonyms
- Β-Lapachone Common Name
- 2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl- Synonym
- 3,4-Dihydro-2,2-dimethyl-2H-naphtho[1,2-b]pyran-5,6-dione Synonym
- β-Lapachone Synonym
- SL 11001 Synonym
- NSC 26326 Synonym
- NSC 629749 Synonym
- ARQ 501 Synonym
- MB 12066 Synonym
- 2,2-Dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.27 g/mol | CAS Common Chemistry |
| 242.274 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C2=C(OC(C)(C)CC2)C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5-125.5 °C | CAS Common Chemistry |
| Name | β-Lapachone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.7521000000000013 | RDKit |
| 2.7521 | RDKit | |
| Molar Refractivity | 67.09750000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 242.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 242.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O3.
