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[ CAS No. 56029-45-9 ] {[proInfo.proName]}

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HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 56029-45-9
Chemical Structure| 56029-45-9
Chemical Structure| 56029-45-9
Structure of 56029-45-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56029-45-9 ]

CAS No. :56029-45-9 MDL No. :MFCD11845758
Formula : C10H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHHURKBLEGFPPB-UHFFFAOYSA-N
M.W : 160.22 Pubchem ID :19425185
Synonyms :

Calculated chemistry of [ 56029-45-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.22
TPSA : 36.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.428 mg/ml ; 0.00267 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.329 mg/ml ; 0.00205 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0787 mg/ml ; 0.000491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 56029-45-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:3276
Hazard Statements:H301-H312-H315-H318-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 56029-45-9 ]

* 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 [ 56029-45-9 ]
  • Downstream synthetic route of [ 56029-45-9 ]

[ 56029-45-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 56029-45-9 ]
  • [ 832715-99-8 ]
Reference: [1] Patent: WO2005/7658, 2005, A2, . Location in patent: Page 229
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