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[ CAS No. 13330-96-6 ] {[proInfo.proName]}

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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+
3d Animation Molecule Structure of 13330-96-6
Chemical Structure| 13330-96-6
Chemical Structure| 13330-96-6
Structure of 13330-96-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13330-96-6 ]

CAS No. :13330-96-6 MDL No. :MFCD00020624
Formula : C6H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :QCTOLMMTYSGTDA-UHFFFAOYSA-N
M.W : 117.19 Pubchem ID :83350
Synonyms :

Calculated chemistry of [ 13330-96-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.01
TPSA : 23.47 Ų

Pharmacokinetics

GI absorption : High
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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 0.29
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.16
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.49
Solubility : 38.3 mg/ml ; 0.327 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 53.0 mg/ml ; 0.452 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 12.2 mg/ml ; 0.104 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13330-96-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2735
Hazard Statements:H314-H226 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13330-96-6 ]

* 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 [ 13330-96-6 ]
  • Downstream synthetic route of [ 13330-96-6 ]

[ 13330-96-6 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 67-56-1 ]
  • [ 13325-10-5 ]
  • [ 123-75-1 ]
  • [ 42042-68-2 ]
  • [ 13330-96-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2002, vol. 41, # 18, p. 3476 - 3479
  • 2
  • [ 928-51-8 ]
  • [ 124-40-3 ]
  • [ 13330-96-6 ]
Reference: [1] Farmaco, Edizione Scientifica, 1987, vol. 42, # 12, p. 921 - 930
[2] Phosphorus and Sulfur and the Related Elements, 1982, vol. 13, p. 97 - 106
[3] Journal of pharmaceutical sciences, 1962, vol. 51, p. 348 - 351
  • 3
  • [ 67-56-1 ]
  • [ 13325-10-5 ]
  • [ 123-75-1 ]
  • [ 42042-68-2 ]
  • [ 13330-96-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2002, vol. 41, # 18, p. 3476 - 3479
  • 4
  • [ 35956-53-7 ]
  • [ 13330-96-6 ]
Reference: [1] Journal of the American Chemical Society, 1957, vol. 79, p. 5508,5511
  • 5
  • [ 2948-10-9 ]
  • [ 13330-96-6 ]
Reference: [1] Journal of the Chemical Society, 1959, p. 3725
[2] J. Appl. Chem. USSR (Engl. Transl.), 1965, vol. 38, p. 148 - 153[3] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1965, vol. 38, p. 159 - 166
  • 6
  • [ 22041-23-2 ]
  • [ 13330-96-6 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1970, vol. 35, p. 1131 - 1146
  • 7
  • [ 18190-25-5 ]
  • [ 13330-96-6 ]
Reference: [1] Chemische Berichte, 1972, vol. 105, p. 1621 - 1633
  • 8
  • [ 96-48-0 ]
  • [ 124-40-3 ]
  • [ 13330-96-6 ]
Reference: [1] Journal of Organic Chemistry, 1957, vol. 22, p. 1225,1227
  • 9
  • [ 2564-95-6 ]
  • [ 13330-96-6 ]
Reference: [1] Journal of Applied Chemistry, 1951, vol. 1, p. 469,470
[2] Patent: DE857501, 1951, ,
  • 10
  • [ 50-00-0 ]
  • [ 13325-10-5 ]
  • [ 13330-96-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 22, p. 6346 - 6349
  • 11
  • [ 50-00-0 ]
  • [ 42042-68-2 ]
  • [ 13330-96-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1989, p. 1375 - 1380
  • 12
  • [ 68498-44-2 ]
  • [ 13330-96-6 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1938, vol. 10, p. 384,386, 391
  • 13
  • [ 68388-11-4 ]
  • [ 13330-96-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1978, p. 1518 - 1525
  • 14
  • [ 872-44-6 ]
  • [ 13330-96-6 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1968, vol. 33, p. 2121 - 2129
  • 15
  • [ 58390-09-3 ]
  • [ 109-99-9 ]
  • [ 627-27-0 ]
  • [ 4696-30-4 ]
  • [ 13330-96-6 ]
  • [ 33962-95-7 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1983, vol. 48, # l, p. 1734 - 1744
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