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[ CAS No. 36865-41-5 ] {[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 36865-41-5
Chemical Structure| 36865-41-5
Chemical Structure| 36865-41-5
Structure of 36865-41-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36865-41-5 ]

CAS No. :36865-41-5 MDL No. :MFCD02258473
Formula : C4H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :CEVMYGZHEJSOHZ-UHFFFAOYSA-N
M.W : 153.02 Pubchem ID :524551
Synonyms :

Calculated chemistry of [ 36865-41-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 30.3
TPSA : 9.23 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 : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.35
Solubility : 6.89 mg/ml ; 0.045 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 15.6 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.06
Solubility : 1.34 mg/ml ; 0.00877 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 36865-41-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P362-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36865-41-5 ]

* 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 [ 36865-41-5 ]
  • Downstream synthetic route of [ 36865-41-5 ]

[ 36865-41-5 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1589-49-7 ]
  • [ 36865-41-5 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 4, p. 1054 - 1068
[2] Recueil des Travaux Chimiques des Pays-Bas, 1986, vol. 105, p. 398 - 403
[3] Canadian Journal of Chemistry, 1981, vol. 59, p. 246 - 254
[4] Journal of the American Chemical Society, 1943, vol. 65, p. 1280[5] Chem.Abstr., 1947, p. 5543
[6] Chemische Berichte, 1939, vol. 72, p. 1842
[7] Annales de Chimie (Cachan, France), 1932, vol. <10>18, p. 363[8] Bulletin de la Societe Chimique de France, 1941, vol. <5>8, p. 918,919
[9] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, p. 1303 - 1310
[10] Patent: US2009/233910, 2009, A1, . Location in patent: Page/Page column 98
  • 2
  • [ 186581-53-3 ]
  • [ 627-18-9 ]
  • [ 36865-41-5 ]
Reference: [1] Russian Journal of Bioorganic Chemistry, 1995, vol. 21, # 9, p. 626 - 632[2] Bioorganicheskaya Khimiya, 1995, vol. 21, # 9, p. 724 - 730
[3] Journal of Physical Organic Chemistry, 1995, vol. 8, # 2, p. 121 - 126
  • 3
  • [ 420-37-1 ]
  • [ 627-18-9 ]
  • [ 36865-41-5 ]
Reference: [1] Helvetica Chimica Acta, 1980, vol. 63, # 8, p. 2152 - 2158
  • 4
  • [ 67-56-1 ]
  • [ 109-64-8 ]
  • [ 36865-41-5 ]
Reference: [1] Annales Academiae Scientiarum Fennicae, Series A, vol. 5, # 6, p. 120[2] Chem. Zentralbl., 1912, vol. 83, # II, p. 1271
  • 5
  • [ 124-41-4 ]
  • [ 109-64-8 ]
  • [ 36865-41-5 ]
Reference: [1] Helvetica Chimica Acta, 1946, vol. 29, p. 1946,1949
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1983, p. 1303 - 1310
  • 6
  • [ 36865-41-5 ]
  • [ 139-85-5 ]
  • [ 80407-64-3 ]
Reference: [1] Patent: WO2007/71348, 2007, A1, . Location in patent: Page/Page column 83-84
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