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[ CAS No. 112-52-7 ] {[proInfo.proName]}

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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 112-52-7
Chemical Structure| 112-52-7
Chemical Structure| 112-52-7
Structure of 112-52-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112-52-7 ]

CAS No. :112-52-7 MDL No. :MFCD00013688
Formula : C12H25Cl Boiling Point : -
Linear Structure Formula :- InChI Key :YAYNEUUHHLGGAH-UHFFFAOYSA-N
M.W : 204.78 Pubchem ID :8192
Synonyms :

Calculated chemistry of [ 112-52-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 10
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.59
TPSA : 0.0 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) : -2.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.83
Log Po/w (XLOGP3) : 6.86
Log Po/w (WLOGP) : 5.15
Log Po/w (MLOGP) : 4.76
Log Po/w (SILICOS-IT) : 5.01
Consensus Log Po/w : 5.12

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.77
Solubility : 0.00347 mg/ml ; 0.0000169 mol/l
Class : Moderately soluble
Log S (Ali) : -6.67
Solubility : 0.0000438 mg/ml ; 0.000000214 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.34
Solubility : 0.000934 mg/ml ; 0.00000456 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.69

Safety of [ 112-52-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H315-H318-H335-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 112-52-7 ]

* 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 [ 112-52-7 ]
  • Downstream synthetic route of [ 112-52-7 ]

[ 112-52-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 616-45-5 ]
  • [ 112-52-7 ]
  • [ 2687-96-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 5, p. 853 - 857
  • 2
  • [ 112-52-7 ]
  • [ 59227-89-3 ]
Reference: [1] Patent: US4812566, 1989, A,
  • 3
  • [ 288-32-4 ]
  • [ 112-52-7 ]
  • [ 4303-67-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 1990, vol. 25, # 5, p. 449 - 454
  • 4
  • [ 112-52-7 ]
  • [ 108-46-3 ]
  • [ 79095-51-5 ]
  • [ 41662-92-4 ]
Reference: [1] Patent: US2067960, 1934, ,
  • 5
  • [ 112-52-7 ]
  • [ 75-50-3 ]
  • [ 112-00-5 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 24, p. 7506 - 7513
[2] Chemische Berichte, 1940, vol. 73, p. 1007
[3] DRP/DRBP Org.Chem.,
  • 6
  • [ 64-17-5 ]
  • [ 112-52-7 ]
  • [ 75-50-3 ]
  • [ 112-00-5 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 1007
  • 7
  • [ 112-18-5 ]
  • [ 112-52-7 ]
  • [ 3401-74-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 541 - 546
[2] Journal of Physical Chemistry, 1982, vol. 86, # 6, p. 992 - 998
  • 8
  • [ 112-52-7 ]
  • [ 7757-83-7 ]
  • [ 2386-53-0 ]
Reference: [1] Journal of the American Chemical Society, 1935, vol. 57, p. 570 - 571
[2] , Gmelin Handbook: S: MVol.B2, 3.1.3, page 603 - 607,
  • 9
  • [ 112-52-7 ]
  • [ 2386-53-0 ]
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 21, p. 7226 - 7228
  • 10
  • [ 112-52-7 ]
  • [ 139-07-1 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1984, vol. 18, # 11, p. 784 - 787[2] Khimiko-Farmatsevticheskii Zhurnal, 1984, vol. 18, # 11, p. 1344 - 1348
  • 11
  • [ 103-83-3 ]
  • [ 112-52-7 ]
  • [ 139-07-1 ]
Reference: [1] Chemische Berichte, 1940, vol. 73, p. 1007
  • 12
  • [ 905966-46-3 ]
  • [ 112-52-7 ]
  • [ 104934-52-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 17, p. 3904 - 3907
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