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[ CAS No. 1120-34-9 ] {[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+
Chemical Structure| 1120-34-9
Chemical Structure| 1120-34-9
Structure of 1120-34-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1120-34-9 ]

CAS No. :1120-34-9 MDL No. :MFCD00027343
Formula : C23H44O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZYNDJIBBPLNPOW-KHPPLWFESA-N
M.W : 352.59 Pubchem ID :5364423
Synonyms :
Methyl erucate;Methyl docosenoate (cis-13);C22:1(cis-13) Methyl ester

Calculated chemistry of [ 1120-34-9 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.87
Num. rotatable bonds : 20
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 113.49
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.65
Log Po/w (XLOGP3) : 9.32
Log Po/w (WLOGP) : 7.76
Log Po/w (MLOGP) : 5.68
Log Po/w (SILICOS-IT) : 8.3
Consensus Log Po/w : 7.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.58
Solubility : 0.0000932 mg/ml ; 0.000000264 mol/l
Class : Poorly soluble
Log S (Ali) : -9.77
Solubility : 0.0000000592 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.68
Solubility : 0.0000074 mg/ml ; 0.000000021 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.63

Safety of [ 1120-34-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:3272
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1120-34-9 ]

* 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 [ 1120-34-9 ]
  • Downstream synthetic route of [ 1120-34-9 ]

[ 1120-34-9 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 67-56-1 ]
  • [ 143-07-7 ]
  • [ 112-86-7 ]
  • [ 1120-34-9 ]
  • [ 111-82-0 ]
Reference: [1] Patent: EP2165998, 2010, A1, . Location in patent: Page/Page column 3-4
  • 2
  • [ 67-56-1 ]
  • [ 112-86-7 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, 1942, p. 481
[2] Recueil des Travaux Chimiques des Pays-Bas, 1936, vol. 55, p. 903,914
[3] Green Chemistry, 2017, vol. 19, # 15, p. 3535 - 3541
[4] Angewandte Chemie - International Edition, 2017, vol. 56, # 43, p. 13342 - 13346[5] Angew. Chem., 2017, vol. 129, p. 13527 - 13531,5
  • 3
  • [ 67-56-1 ]
  • [ 8001-22-7 ]
  • [ 14663-11-7 ]
  • [ 88400-02-6 ]
  • [ 10030-74-7 ]
  • [ 112-62-9 ]
  • [ 112-63-0 ]
  • [ 1120-34-9 ]
  • [ 2733-88-2 ]
  • [ 124-10-7 ]
  • [ 112-39-0 ]
  • [ 1731-92-6 ]
  • [ 112-61-8 ]
  • [ 1120-28-1 ]
  • [ 929-77-1 ]
  • [ 2442-49-1 ]
  • [ 10305-59-6 ]
  • [ 37929-05-8 ]
  • [ 56-81-5 ]
Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 16-18
  • 4
  • [ 67-56-1 ]
  • [ 14663-11-7 ]
  • [ 88400-02-6 ]
  • [ 10030-74-7 ]
  • [ 112-62-9 ]
  • [ 112-63-0 ]
  • [ 1120-34-9 ]
  • [ 2733-88-2 ]
  • [ 124-10-7 ]
  • [ 112-39-0 ]
  • [ 1731-92-6 ]
  • [ 112-61-8 ]
  • [ 1120-28-1 ]
  • [ 929-77-1 ]
  • [ 2442-49-1 ]
  • [ 10305-59-6 ]
  • [ 37929-05-8 ]
  • [ 56-81-5 ]
Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 13-15
  • 5
  • [ 67-56-1 ]
  • [ 14663-11-7 ]
  • [ 88400-02-6 ]
  • [ 10030-74-7 ]
  • [ 112-62-9 ]
  • [ 112-63-0 ]
  • [ 1120-34-9 ]
  • [ 2733-88-2 ]
  • [ 124-10-7 ]
  • [ 112-39-0 ]
  • [ 1731-92-6 ]
  • [ 112-61-8 ]
  • [ 1120-28-1 ]
  • [ 929-77-1 ]
  • [ 2442-49-1 ]
  • [ 10305-59-6 ]
  • [ 37929-05-8 ]
  • [ 56-81-5 ]
Reference: [1] Patent: WO2007/12190, 2007, A1, . Location in patent: Page/Page column 10-12
  • 6
  • [ 1679-53-4 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 7
  • [ 143-28-2 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 8
  • [ 112-62-9 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 9
  • [ 693-58-3 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 10
  • [ 50530-12-6 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 11
  • [ 112-86-7 ]
  • [ 18107-18-1 ]
  • [ 1120-34-9 ]
Reference: [1] Biochemistry, 2012, vol. 51, # 40, p. 7880 - 7890
  • 12
  • [ 71736-18-0 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 13
  • [ 53602-13-4 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 14
  • [ 112-80-1 ]
  • [ 627-91-8 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, 1953, p. 2393,2397
  • 15
  • [ 1608-77-1 ]
  • [ 60902-45-6 ]
  • [ 1120-34-9 ]
  • [ 7439-44-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
  • 16
  • [ 13044-38-7 ]
  • [ 14273-85-9 ]
  • [ 1120-34-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 10, p. 1183 - 1190
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