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[ CAS No. 1565-74-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1565-74-8
Chemical Structure| 1565-74-8
Chemical Structure| 1565-74-8
Structure of 1565-74-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1565-74-8 ]

CAS No. :1565-74-8 MDL No. :MFCD00064279
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :DYUQAZSOFZSPHD-SECBINFHSA-N
M.W : 136.19 Pubchem ID :640199
Synonyms :

Calculated chemistry of [ 1565-74-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.18
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.811 mg/ml ; 0.00596 mol/l
Class : Soluble
Log S (Ali) : -2.0
Solubility : 1.36 mg/ml ; 0.01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.319 mg/ml ; 0.00234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 1565-74-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P270-P280-P301+P312+P330-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1565-74-8 ]

* 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 [ 1565-74-8 ]

[ 1565-74-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 936-59-4 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • [ 100306-34-1 ]
  • [ 100306-33-0 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
21 %Chromat. With yeast culture of Aphanocladium album KCh 417 In acetone at 25℃; for 144 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
33 %Chromat. With yeast culture of Saccharomyces cerevisiae KCh 464 In acetone at 25℃; for 144 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
33 %Chromat. With yeast culture of Saccharomyces pastorianus KCh 906 In acetone at 25℃; for 24 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
[2] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
[3] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
  • 2
  • [ 936-59-4 ]
  • [ 1565-74-8 ]
  • [ 100306-34-1 ]
  • [ 100306-33-0 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
33 %Chromat. With yeast culture of Candida parapsilosis KCh 909 In acetone at 25℃; for 72 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
57 %Chromat. With yeast culture of Candida viswanathii KCh 120 In acetone at 25℃; for 144 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
[2] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
  • 3
  • [ 936-59-4 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • [ 100306-34-1 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
21 %Chromat. With yeast culture of Rhodotorula rubra KCh 4 In acetone at 25℃; for 24 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
  • 4
  • [ 936-59-4 ]
  • [ 1565-74-8 ]
  • [ 613-87-6 ]
  • [ 100306-34-1 ]
  • [ 100306-33-0 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
21 %Chromat. With yeast culture of Aphanocladium album KCh 417 In acetone at 25℃; for 144 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
33 %Chromat. With yeast culture of Saccharomyces cerevisiae KCh 464 In acetone at 25℃; for 144 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
33 %Chromat. With yeast culture of Saccharomyces pastorianus KCh 906 In acetone at 25℃; for 24 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
[2] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
[3] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
  • 5
  • [ 936-59-4 ]
  • [ 1565-74-8 ]
  • [ 100306-34-1 ]
  • [ 100306-33-0 ]
  • [ 93-55-0 ]
YieldReaction ConditionsOperation in experiment
33 %Chromat. With yeast culture of Candida parapsilosis KCh 909 In acetone at 25℃; for 72 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
57 %Chromat. With yeast culture of Candida viswanathii KCh 120 In acetone at 25℃; for 144 h; Microbiological reaction General procedure: Erlenmeyer flasks (300 ml), each containing 100 ml of the mediumconsisting of 3 g glucose and 1 g aminobac dissolved in water,were inoculated with a suspension of microorganisms and then incubated for 3–7 days at 25 C on a rotary shaker (190 rpm). After full growth of the culture 20 mg of a substrate dissolved in 1 ml of acetone was added. After 1, 3, 6, 9, 12 h and 1, 3, 6, 9 days of incubation under the above conditions, portions of 5 ml of the transformation mixture were taken out and extracted with CHCl3(3*10 ml). The extracts were dried over MgSO4, concentrated in vacuo, and analyzed by GC. All the experiments were repeatedthree times.
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
[2] Tetrahedron Asymmetry, 2014, vol. 25, # 18-19, p. 1264 - 1269
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