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[ CAS No. 13010-47-4 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 13010-47-4
Chemical Structure| 13010-47-4
Structure of 13010-47-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 13010-47-4 ]

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Alternatived Products of [ 13010-47-4 ]

Product Details of [ 13010-47-4 ]

CAS No. :13010-47-4 MDL No. :MFCD00012392
Formula : C9H16ClN3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GQYIWUVLTXOXAJ-UHFFFAOYSA-N
M.W : 233.70 Pubchem ID :3950
Synonyms :
CCNU;NSC 79037;WR139017.;Prava. CCNU. Acronym: CCNU. RB1509;Lucostine;Lucostin;Lomeblastin;Citostal;Cecenu;Belustine;Belustin;Lomustinume. CeeNU;NCI C04740;CeeNU;Gleostine

Calculated chemistry of [ 13010-47-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.08
TPSA : 61.77 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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.493 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.0383 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.04
Solubility : 2.14 mg/ml ; 0.00914 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 13010-47-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P260-P270-P202-P201-P264-P280-P308+P311-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H360-H371-H340-H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13010-47-4 ]

* 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 [ 13010-47-4 ]
  • Downstream synthetic route of [ 13010-47-4 ]

[ 13010-47-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 13908-11-7 ]
  • [ 13010-47-4 ]
Reference: [1] Synthesis, 2006, # 14, p. 2371 - 2375
[2] Journal of medicinal chemistry, 1966, vol. 9, # 6, p. 892 - 911
[3] Journal of Organic Chemistry, 1981, vol. 46, # 26, p. 5309 - 5321
[4] Journal of the Indian Chemical Society, 1984, vol. 61, # 11-12, p. 982 - 984
[5] Journal of Medicinal Chemistry, 1981, vol. 24, # 3, p. 270 - 279
  • 2
  • [ 76310-06-0 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 3, p. 270 - 279
  • 3
  • [ 80354-49-0 ]
  • [ 108-91-8 ]
  • [ 13010-47-4 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 42, p. 4569 - 4572
[2] Journal of Medicinal Chemistry, 1982, vol. 25, # 2, p. 178 - 182
  • 4
  • [ 80354-51-4 ]
  • [ 108-91-8 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1982, vol. 25, # 2, p. 178 - 182
  • 5
  • [ 80354-53-6 ]
  • [ 108-91-8 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1982, vol. 25, # 2, p. 178 - 182
  • 6
  • [ 108-91-8 ]
  • [ 80354-55-8 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1982, vol. 25, # 2, p. 178 - 182
  • 7
  • [ 55661-43-3 ]
  • [ 108-91-8 ]
  • [ 13010-47-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 1980, vol. 15, # 3, p. 211 - 213
  • 8
  • [ 10002-37-6 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 3, p. 270 - 279
  • 9
  • [ 108-91-8 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 26, p. 5309 - 5321
  • 10
  • [ 3173-53-3 ]
  • [ 13010-47-4 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 26, p. 5309 - 5321
  • 11
  • [ 108-91-8 ]
  • [ 113900-20-2 ]
  • [ 13010-47-4 ]
Reference: [1] Synthesis, 1987, # 11, p. 1027 - 1029
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