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[ CAS No. 3001-72-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 3001-72-7
Chemical Structure| 3001-72-7
Chemical Structure| 3001-72-7
Structure of 3001-72-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3001-72-7 ]

CAS No. :3001-72-7 MDL No. :MFCD00005554
Formula : C7H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SGUVLZREKBPKCE-UHFFFAOYSA-N
M.W : 124.18 Pubchem ID :76349
Synonyms :

Calculated chemistry of [ 3001-72-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.36
TPSA : 15.6 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : -0.17
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : 1.23
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.5
Solubility : 39.0 mg/ml ; 0.314 mol/l
Class : Very soluble
Log S (Ali) : 0.3
Solubility : 246.0 mg/ml ; 1.98 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.14
Solubility : 8.91 mg/ml ; 0.0718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 3001-72-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3267
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3001-72-7 ]

* 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 [ 3001-72-7 ]
  • Downstream synthetic route of [ 3001-72-7 ]

[ 3001-72-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 3001-72-7 ]
  • [ 23159-07-1 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1984, vol. 38, # 6, p. 526 - 528
  • 2
  • [ 674303-36-7 ]
  • [ 3001-72-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2004, vol. 43, # 4, p. 478 - 482
  • 3
  • [ 120256-34-0 ]
  • [ 3001-72-7 ]
Reference: [1] Patent: US4892944, 1990, A,
  • 4
  • [ 7663-76-5 ]
  • [ 3001-72-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,211
  • 5
  • [ 51333-90-5 ]
  • [ 3001-72-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,211
  • 6
  • [ 85839-16-3 ]
  • [ 3001-72-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,211
  • 7
  • [ 111880-54-7 ]
  • [ 3001-72-7 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 23, p. 8599 - 8603
  • 8
  • [ 1284221-92-6 ]
  • [ 66067-43-4 ]
  • [ 3001-72-7 ]
Reference: [1] Chemistry of Materials, 2013, vol. 25, # 22, p. 4461 - 4463
  • 9
  • [ 930-30-3 ]
  • [ 3001-72-7 ]
  • [ 81266-47-9 ]
Reference: [1] Patent: US4827032, 1989, A,
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