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[ CAS No. 127946-77-4 ] {[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| 127946-77-4
Chemical Structure| 127946-77-4
Structure of 127946-77-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127946-77-4 ]

CAS No. :127946-77-4 MDL No. :MFCD04114063
Formula : C4H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PCEIEQLJYDMRFZ-UHFFFAOYSA-N
M.W : 118.57 Pubchem ID :14586363
Synonyms :

Calculated chemistry of [ 127946-77-4 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.69
TPSA : 49.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.22
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : -0.31
Log Po/w (SILICOS-IT) : 0.33
Consensus Log Po/w : 0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 22.9 mg/ml ; 0.193 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 17.7 mg/ml ; 0.149 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.31
Solubility : 57.9 mg/ml ; 0.489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 127946-77-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310-P305+P351+P338 UN#:3439
Hazard Statements:H301-H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127946-77-4 ]

* 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 [ 127946-77-4 ]
  • Downstream synthetic route of [ 127946-77-4 ]

[ 127946-77-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 89985-88-6 ]
  • [ 127946-77-4 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 14, p. 4276 - 4281
[2] Journal of Organic Chemistry, 1992, vol. 57, # 22, p. 6071 - 6075
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 11, p. 1299 - 1304
[4] Patent: WO2005/28429, 2005, A2, . Location in patent: Page/Page column 62
[5] Patent: WO2006/60494, 2006, A1, . Location in patent: Page/Page column 49-50
[6] Patent: WO2006/60810, 2006, A1, . Location in patent: Page/Page column 73
[7] Patent: WO2008/42968, 2008, A2, . Location in patent: Page/Page column 34-35
[8] Patent: WO2005/74904, 2005, A2, . Location in patent: Page/Page column 63-64
[9] Patent: WO2010/56877, 2010, A2, . Location in patent: Page/Page column 52
[10] Patent: WO2006/34004, 2006, A2, . Location in patent: Page/Page column 63
[11] Patent: WO2009/123623, 2009, A1, . Location in patent: Page/Page column 38-39
[12] Patent: WO2006/102535, 2006, A2, . Location in patent: Page/Page column 59
[13] Patent: WO2008/42968, 2008, A2, . Location in patent: Page/Page column 34-35
[14] Patent: WO2005/74904, 2005, A2, . Location in patent: Page/Page column 63-64
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