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[ CAS No. 7411-16-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7411-16-7
Chemical Structure| 7411-16-7
Structure of 7411-16-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7411-16-7 ]

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 :

Calculated chemistry of [ 7411-16-7 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 7411-16-7 ]

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:

Application In Synthesis of [ 7411-16-7 ]

* 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.

  • Upstream synthesis route of [ 7411-16-7 ]
  • Downstream synthetic route of [ 7411-16-7 ]

[ 7411-16-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 631-58-3 ]
  • [ 624-84-0 ]
  • [ 7411-16-7 ]
YieldReaction ConditionsOperation 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.
Reference: [1] Patent: US2004/110785, 2004, A1, . Location in patent: Page 221-222
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 14, p. 6308 - 6327
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