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[ CAS No. 1004-38-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1004-38-2
Chemical Structure| 1004-38-2
Chemical Structure| 1004-38-2
Structure of 1004-38-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1004-38-2 ]

CAS No. :1004-38-2 MDL No. :MFCD00006100
Formula : C4H7N5 Boiling Point : -
Linear Structure Formula :- InChI Key :JTTIOYHBNXDJOD-UHFFFAOYSA-N
M.W : 125.13 Pubchem ID :13863
Synonyms :

Calculated chemistry of [ 1004-38-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 35.25
TPSA : 103.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -1.87
Log Po/w (SILICOS-IT) : -1.08
Consensus Log Po/w : -0.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.58
Solubility : 32.9 mg/ml ; 0.263 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 17.3 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 36.7 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 1004-38-2 ]

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 [ 1004-38-2 ]

* 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 [ 1004-38-2 ]
  • Downstream synthetic route of [ 1004-38-2 ]

[ 1004-38-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 24867-23-0 ]
  • [ 1004-38-2 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 4271[2] Journal of the American Chemical Society, 1951, vol. 73, p. 3862
  • 2
  • [ 506-93-4 ]
  • [ 109-77-3 ]
  • [ 1004-38-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 1, p. 73 - 76
  • 3
  • [ 50-01-1 ]
  • [ 109-77-3 ]
  • [ 1004-38-2 ]
Reference: [1] Australian Journal of Chemistry, 2007, vol. 60, # 2, p. 120 - 123
  • 4
  • [ 113-00-8 ]
  • [ 109-77-3 ]
  • [ 1004-38-2 ]
Reference: [1] Chemische Berichte, 1904, vol. 37, p. 4547
[2] Nippon Kagaku Zasshi, 1951, vol. 72, p. 866[3] Chem.Abstr., 1953, p. 5946
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 8, p. 1073
  • 5
  • [ 3764-01-0 ]
  • [ 1004-38-2 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 3363
  • 6
  • [ 3764-01-0 ]
  • [ 1004-38-2 ]
  • [ 156-83-2 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 2234
[2] Chemische Berichte, 1901, vol. 34, p. 3363
  • 7
  • [ 1422426-90-1 ]
  • [ 1004-38-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 7, p. 2447 - 2450
  • 8
  • [ 88075-69-8 ]
  • [ 1004-38-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1697 - 1700
[2] Journal of Heterocyclic Chemistry, 1988, vol. 25, # 6, p. 1697 - 1700
  • 9
  • [ 7664-41-7 ]
  • [ 1005-38-5 ]
  • [ 1004-38-2 ]
Reference: [1] American Chemical Journal, 1904, vol. 32, p. 353
  • 10
  • [ 3764-01-0 ]
  • [ 7664-41-7 ]
  • [ 1004-38-2 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 2227
[2] Chemische Berichte, 1901, vol. 34, p. 3363
  • 11
  • [ 3764-01-0 ]
  • [ 1004-38-2 ]
  • [ 156-83-2 ]
Reference: [1] Chemische Berichte, 1903, vol. 36, p. 2234
[2] Chemische Berichte, 1901, vol. 34, p. 3363
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