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(±)-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
Names and Synonyms:
(±)-Ancymidol
5-Pyrimidinemethanol, α-cyclopropyl-α-(4-methoxyphenyl)-
5-Pyrimidinemethanol, α-cyclopropyl-α-(p-methoxyphenyl)-
α-Cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinemethanol
Ancymidol
α-Cyclopropyl-α-(4-methoxyphenyl)-5-pyrimidinylmethanol
α-Cyclopropyl-α-(methoxyphenyl)-5-pyrimidinemethanol
A-Rest
EL 531
Thritone
Reducymol
Amcymidol
(±)-Ancymidol
Identifiers:
SMILES:
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
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
Key Properties
Melting Point
110-111 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.31 g/mol | CAS Common Chemistry |
| 256.305 g/mol | RDKit | |
| 256.121177752 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 |
| LogP | 2.1311 | RDKit |
| Molar Refractivity | 70.74880000000003 | RDKit |
