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[ CAS No. 34885-02-4 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 34885-02-4
Chemical Structure| 34885-02-4
Structure of 34885-02-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34885-02-4 ]

CAS No. :34885-02-4 MDL No. :MFCD00129013
Formula : C7H17N3 Boiling Point : -
Linear Structure Formula :- InChI Key :UVLSCMIEPPWCHZ-UHFFFAOYSA-N
M.W : 143.23 Pubchem ID :118746
Synonyms :

Calculated chemistry of [ 34885-02-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.88
TPSA : 41.29 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : -0.98
Log Po/w (WLOGP) : -1.52
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : -0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.09
Solubility : 175.0 mg/ml ; 1.22 mol/l
Class : Highly soluble
Log S (Ali) : 0.6
Solubility : 568.0 mg/ml ; 3.97 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.21
Solubility : 8.87 mg/ml ; 0.0619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 34885-02-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P201-P261-P273-P280-P305+P351+P338 UN#:2735
Hazard Statements:H227-H302-H315-H318-H335-H351-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 34885-02-4 ]

* 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 [ 34885-02-4 ]
  • Downstream synthetic route of [ 34885-02-4 ]

[ 34885-02-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 910127-07-0 ]
  • [ 34885-02-4 ]
Reference: [1] Patent: US2006/211634, 2006, A1, . Location in patent: Page/Page column 17
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 17, p. 5273 - 5281
  • 2
  • [ 110-85-0 ]
  • [ 107-13-1 ]
  • [ 34885-02-4 ]
  • [ 7209-38-3 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 1296
  • 3
  • [ 503-29-7 ]
  • [ 110-85-0 ]
  • [ 34885-02-4 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1991, vol. 61, # 8.2, p. 1700 - 1713[2] Zhurnal Obshchei Khimii, 1991, vol. 61, # 8, p. 1841 - 1856
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