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Molecule
(±)-Ancymidol
CAS: 12771-68-5 · C15H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12771-68-5
- Molecular Formula
- C15H16N2O2
- Molecular Mass
- 256.31 g/mol
Identifiers
CAS Registry Number
12771-68-5
SMILES
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
InChI Key
HUTDUHSNJYTCAR-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3
Names and Synonyms
- (±)-Ancymidol Synonym
- 5-Pyrimidinemethanol, α-cyclopropyl-α-(4-methoxyphenyl)- Synonym
- 5-Pyrimidinemethanol, α-cyclopropyl-α-(p-methoxyphenyl)- Synonym
- α-Cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinemethanol Synonym
- Ancymidol Synonym
- α-Cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinylmethanol Synonym
- α-Cyclopropyl-α-(methoxyphenyl)-5-pyrimidinemethanol Synonym
- A-Rest Synonym
- EL 531 Synonym
- Thritone Synonym
- Reducymol Synonym
- Amcymidol Synonym
- (±)-Ancymidol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.31 g/mol | CAS Common Chemistry |
| 256.305 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=NC=NC1)(C2=CC=C(OC)C=C2)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUTDUHSNJYTCAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | (±)-Ancymidol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.24 Ų | RDKit |
| 54.18 Ų | chempirical lib | |
| LogP | 2.1311 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 70.74880000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 256.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 256.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16N2O2.
