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[ CAS No. 2451-01-6 ] {[proInfo.proName]}

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Chemical Structure| 2451-01-6
Chemical Structure| 2451-01-6
Structure of 2451-01-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2451-01-6 ]

CAS No. :2451-01-6 MDL No. :MFCD00167312
Formula : C10H22O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JGKJMBOJWVAMIJ-UHFFFAOYSA-N
M.W :190.28 Pubchem ID :17141
Synonyms :
Terpin hydrate

Calculated chemistry of [ 2451-01-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.52
TPSA : 49.69 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) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.71
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 7.56 mg/ml ; 0.0397 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 8.87 mg/ml ; 0.0466 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.36
Solubility : 8.29 mg/ml ; 0.0436 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.86

Safety of [ 2451-01-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2451-01-6 ]

* 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 [ 2451-01-6 ]
  • Downstream synthetic route of [ 2451-01-6 ]

[ 2451-01-6 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 80-56-8 ]
  • [ 2451-01-6 ]
Reference: [1] Patent: US2481845, 1944, ,
[2] Kogyo Kagaku Zasshi, 1957, vol. 60, p. 440[3] Chem.Abstr., 1959, p. 9268
  • 2
  • [ 917-64-6 ]
  • [ 85977-96-4 ]
  • [ 2451-01-6 ]
Reference: [1] Anales de la Real Sociedad Espanola de Fisica y Quimica, 1953, vol. <B> 49, p. 547,552
  • 3
  • [ 98-55-5 ]
  • [ 7664-93-9 ]
  • [ 2451-01-6 ]
Reference: [1] Journal of the Chemical Society, 1879, vol. 35, p. 289[2] Chemische Berichte, 1879, vol. 12, p. 1132
[3] Justus Liebigs Annalen der Chemie, 1885, vol. 230, p. 258,265[4] Justus Liebigs Annalen der Chemie, 1893, vol. 275, p. 104
[5] Chem. Zentralbl., 1919, vol. 90, # I, p. 284
  • 4
  • [ 106-24-1 ]
  • [ 7664-93-9 ]
  • [ 2451-01-6 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 1782,1784
[2] Chemische Berichte, 1895, vol. 28, p. 2137
  • 5
  • [ 7647-01-0 ]
  • [ 98-55-5 ]
  • [ 2451-01-6 ]
Reference: [1] Journal of the Chemical Society, 1879, vol. 35, p. 289[2] Chemische Berichte, 1879, vol. 12, p. 1132
[3] Justus Liebigs Annalen der Chemie, 1885, vol. 230, p. 258,265[4] Justus Liebigs Annalen der Chemie, 1893, vol. 275, p. 104
  • 6
  • [ 7664-93-9 ]
  • [ 126-90-9 ]
  • [ 2451-01-6 ]
Reference: [1] Chemische Berichte, 1895, vol. 28, p. 2137
  • 7
  • [ 106-25-2 ]
  • [ 7664-93-9 ]
  • [ 2451-01-6 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 1782,1784
  • 8
  • [ 80-56-8 ]
  • [ 64-17-5 ]
  • [ 7697-37-2 ]
  • [ 2451-01-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1876, vol. 180, p. 74
[2] Justus Liebigs Annalen der Chemie, 1840, vol. 33, p. 358[3] Justus Liebigs Annalen der Chemie, 1846, vol. 57, p. 247
  • 9
  • [ 7664-93-9 ]
  • [ 473-54-1 ]
  • [ 2451-01-6 ]
Reference: [1] Chemische Berichte, 1923, vol. 56, p. 2105
  • 10
  • [ 7664-93-9 ]
  • [ 138-87-4 ]
  • [ 2451-01-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1908, vol. 360, p. 91[2] Justus Liebigs Annalen der Chemie, 1918, vol. 414, p. 209[3] Chem. Zentralbl., 1915, vol. 86, # II, p. 824
  • 11
  • [ 39864-10-3 ]
  • [ 7732-18-5 ]
  • [ 2451-01-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1892, vol. 270, p. 189
  • 12
  • [ 64-17-5 ]
  • [ 7697-37-2 ]
  • [ 138-86-3 ]
  • [ 2451-01-6 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1879, vol. 89, p. 361[2] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1879, p. 576
  • 13
  • [ 64-17-5 ]
  • [ 4497-96-5 ]
  • [ 7732-18-5 ]
  • [ 2451-01-6 ]
Reference: [1] Chemische Berichte, 1879, vol. 12, p. 2358
  • 14
  • [ 67-56-1 ]
  • [ 80-56-8 ]
  • [ 7697-37-2 ]
  • [ 2451-01-6 ]
Reference: [1] Journal of the Chemical Society, 1878, vol. 33, p. 247[2] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1878, p. 638
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