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CAS No. : | 7411-16-7 | MDL No. : | MFCD13188563 |
Formula : | C4H7N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JDIPHBYZUMQFQV-UHFFFAOYSA-N |
M.W : | 97.12 | Pubchem ID : | 23891 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 26.16 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.31 cm/s |
Log Po/w (iLOGP) : | 0.53 |
Log Po/w (XLOGP3) : | 0.82 |
Log Po/w (WLOGP) : | 0.37 |
Log Po/w (MLOGP) : | -0.13 |
Log Po/w (SILICOS-IT) : | 1.33 |
Consensus Log Po/w : | 0.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.42 |
Solubility : | 3.68 mg/ml ; 0.0379 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.28 |
Solubility : | 5.15 mg/ml ; 0.0531 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 2.61 mg/ml ; 0.0269 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56% | at 20 - 150℃; | Procedure: A solid mixture of formic hydrazide (6.0 g, 0.1 mol; Aldrich) and thiopropionamide (8.92 g, 0.1 mol; TCI) was heated with stirring at 150° C. (oil bath temp.) for 2 hrs with a gentle stream of nitrogen. It was cooled and stored at room temperature overnight. The solid reaction mixture was suspended in 20percent EtOAc/CH2Cl2, removing insoluble solid and the filtrate was concentrated. The residue was purified by column chromatography, eluting first with 50-80percent EtOAc/CH2Cl2, removing by-products, and then with 10percent MeOH/CH2Cl2, collecting 5.4 g (0.056 mol, Y. 56percent) of the title compound as a solid: MS (ESI -) m/z 96 (M-H); 1H NMR (CDCl3) δ ppm 1.37 (3H, t, J=7.5 Hz), 2.88 (2H, q, J=7.5 Hz), 8.06 (1H, s, 5-H), 9.4 (1H, br, NH). Reference: Vanek, T.; Velkova, V.; Gut, Jiri Coll. Czech. Chem. Comm. 1985, 49, 2492. |
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