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[ CAS No. 1454-85-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1454-85-9
Chemical Structure| 1454-85-9
Chemical Structure| 1454-85-9
Structure of 1454-85-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1454-85-9 ]

CAS No. :1454-85-9 MDL No. :MFCD00002822
Formula : C17H36O Boiling Point : -
Linear Structure Formula :- InChI Key :GOQYKNQRPGWPLP-UHFFFAOYSA-N
M.W : 256.47 Pubchem ID :15076
Synonyms :
Chemical Name :Heptadecan-1-ol

Calculated chemistry of [ 1454-85-9 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 15
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.99
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
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) : -2.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.7
Log Po/w (XLOGP3) : 7.65
Log Po/w (WLOGP) : 5.85
Log Po/w (MLOGP) : 4.7
Log Po/w (SILICOS-IT) : 6.09
Consensus Log Po/w : 5.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.26
Solubility : 0.00141 mg/ml ; 0.0000055 mol/l
Class : Moderately soluble
Log S (Ali) : -7.91
Solubility : 0.00000312 mg/ml ; 0.0000000122 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000172 mg/ml ; 0.000000671 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.4

Safety of [ 1454-85-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1454-85-9 ]

* 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 [ 1454-85-9 ]
  • Downstream synthetic route of [ 1454-85-9 ]

[ 1454-85-9 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 629-04-9 ]
  • [ 53463-68-6 ]
  • [ 1454-85-9 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 20, p. 4851 - 4862
  • 2
  • [ 3277-26-7 ]
  • [ 506-12-7 ]
  • [ 1454-85-9 ]
Reference: [1] European Journal of Organic Chemistry, 2017, vol. 2017, # 32, p. 4820 - 4826
  • 3
  • [ 112-61-8 ]
  • [ 1454-85-9 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1431 - 1440
  • 4
  • [ 5910-79-2 ]
  • [ 1454-85-9 ]
Reference: [1] Journal of Natural Products, 2001, vol. 64, # 2, p. 219 - 221
  • 5
  • [ 4117-04-8 ]
  • [ 1454-85-9 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 992 - 1002
  • 6
  • [ 91801-83-1 ]
  • [ 1454-85-9 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 992 - 1002
  • 7
  • [ 4117-09-3 ]
  • [ 1454-85-9 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 992 - 1002
  • 8
  • [ 52551-93-6 ]
  • [ 1454-85-9 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 992 - 1002
  • 9
  • [ 13079-88-4 ]
  • [ 1454-85-9 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1966, vol. 20, p. 992 - 1002
  • 10
  • [ 1731-92-6 ]
  • [ 1454-85-9 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2003, vol. 51, # 14, p. 4008 - 4012
  • 11
  • [ 3508-00-7 ]
  • [ 563-63-3 ]
  • [ 1454-85-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1959, vol. 32, p. 1295,1297
  • 12
  • [ 3508-00-7 ]
  • [ 1454-85-9 ]
Reference: [1] J.indian chem.Soc.News, 1940, vol. 3, p. 141[2] Chem.Abstr., 1943, p. 4689
  • 13
  • [ 42232-36-0 ]
  • [ 1454-85-9 ]
Reference: [1] Scientific Papers of the Institute of Physical and Chemical Research (Japan), 1930, vol. 13, p. 271,274[2] Chem. Zentralbl., 1930, vol. 101, # II, p. 1970
  • 14
  • [ 1838-07-9 ]
  • [ 1454-85-9 ]
Reference: [1] Chemische Berichte, 1939, vol. 72, p. 291,297
  • 15
  • [ 50-00-0 ]
  • [ 125688-62-2 ]
  • [ 1454-85-9 ]
Reference: [1] Journal of the Indian Chemical Society, 1985, vol. 62, # 7, p. 513 - 515
  • 16
  • [ 112-82-3 ]
  • [ 1454-85-9 ]
Reference: [1] Bl.Mat.grasses Marseille, 1929, p. 199[2] Chem. Zentralbl., 1929, vol. 100, # II, p. 2278
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