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[ CAS No. 3438-61-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3438-61-7
Chemical Structure| 3438-61-7
Chemical Structure| 3438-61-7
Structure of 3438-61-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3438-61-7 ]

CAS No. :3438-61-7 MDL No. :MFCD09038780
Formula : C5H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DQNDDUOCVSWTOW-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :227541
Synonyms :

Calculated chemistry of [ 3438-61-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.4
TPSA : 51.8 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.02
Solubility : 10.4 mg/ml ; 0.0952 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 30.3 mg/ml ; 0.278 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.62
Solubility : 2.64 mg/ml ; 0.0242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.17

Safety of [ 3438-61-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3438-61-7 ]

* 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 [ 3438-61-7 ]
  • Downstream synthetic route of [ 3438-61-7 ]

[ 3438-61-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 13162-26-0 ]
  • [ 3438-61-7 ]
Reference: [1] Yakugaku Zasshi, 1942, vol. 62, p. 315,333; dtsch. Ref. S. 95, 106[2] Chem.Abstr., 1951, p. 5150
[3] Chemische Berichte, 1901, vol. 34, p. 1242
[4] Patent: WO2013/78254, 2013, A1, . Location in patent: Paragraph 00491
  • 2
  • [ 20090-69-1 ]
  • [ 3438-61-7 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 1242
[2] Journal of the Chemical Society, 1951, p. 1004,1015[3] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, vol. 24, p. 84
[4] Journal of the American Chemical Society, 1954, vol. 76, p. 1953
[5] Recueil des Travaux Chimiques des Pays-Bas, 1942, vol. 61, p. 291,297
[6] Yakugaku Zasshi, 1942, vol. 62, p. 315,333; dtsch. Ref. S. 95, 106[7] Chem.Abstr., 1951, p. 5150
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