Home Cart 0 Sign in  

[ CAS No. 1866-39-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1866-39-3
Chemical Structure| 1866-39-3
Structure of 1866-39-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1866-39-3 ]

Related Doc. of [ 1866-39-3 ]

Alternatived Products of [ 1866-39-3 ]

Product Details of [ 1866-39-3 ]

CAS No. :1866-39-3 MDL No. :MFCD00002697
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RURHILYUWQEGOS-VOTSOKGWSA-N
M.W : 162.19 Pubchem ID :731767
Synonyms :

Calculated chemistry of [ 1866-39-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.08
TPSA : 37.3 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.361 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.196 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.938 mg/ml ; 0.00578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1866-39-3 ]

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 [ 1866-39-3 ]

* 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 [ 1866-39-3 ]
  • Downstream synthetic route of [ 1866-39-3 ]

[ 1866-39-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 21405-59-4 ]
  • [ 1866-39-3 ]
  • [ 68208-18-4 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 37, p. 7449 - 7461
  • 2
  • [ 141-82-2 ]
  • [ 104-87-0 ]
  • [ 1866-39-3 ]
  • [ 68208-18-4 ]
Reference: [1] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
  • 3
  • [ 1866-39-3 ]
  • [ 68208-18-4 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 3709
[2] Chemische Berichte, 1924, vol. 57, p. 1129,1133
  • 4
  • [ 1866-39-3 ]
  • [ 1991-87-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 5
  • [ 1866-39-3 ]
  • [ 1991-87-3 ]
  • [ 479064-87-4 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 40, p. 12977 - 12983
  • 6
  • [ 1866-39-3 ]
  • [ 1991-87-3 ]
  • [ 479064-87-4 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9152 - 9157
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1866-39-3 ]

Aryls

Chemical Structure| 16089-48-8

[ 16089-48-8 ]

Potassium cinnamate

Similarity: 0.96

Chemical Structure| 95883-10-6

[ 95883-10-6 ]

3-(2,5-Dimethylphenyl)acrylic acid

Similarity: 0.93

Chemical Structure| 13026-23-8

[ 13026-23-8 ]

4-Phenylcinnamic acid

Similarity: 0.93

Chemical Structure| 2373-76-4

[ 2373-76-4 ]

2-Methylcinnamic acid

Similarity: 0.93

Chemical Structure| 1199-77-5

[ 1199-77-5 ]

2-Methyl-3-phenyl-2-propenoic acid

Similarity: 0.87

Alkenes

Chemical Structure| 16089-48-8

[ 16089-48-8 ]

Potassium cinnamate

Similarity: 0.96

Chemical Structure| 95883-10-6

[ 95883-10-6 ]

3-(2,5-Dimethylphenyl)acrylic acid

Similarity: 0.93

Chemical Structure| 13026-23-8

[ 13026-23-8 ]

4-Phenylcinnamic acid

Similarity: 0.93

Chemical Structure| 2373-76-4

[ 2373-76-4 ]

2-Methylcinnamic acid

Similarity: 0.93

Chemical Structure| 1199-77-5

[ 1199-77-5 ]

2-Methyl-3-phenyl-2-propenoic acid

Similarity: 0.87

Carboxylic Acids

Chemical Structure| 95883-10-6

[ 95883-10-6 ]

3-(2,5-Dimethylphenyl)acrylic acid

Similarity: 0.93

Chemical Structure| 13026-23-8

[ 13026-23-8 ]

4-Phenylcinnamic acid

Similarity: 0.93

Chemical Structure| 2373-76-4

[ 2373-76-4 ]

2-Methylcinnamic acid

Similarity: 0.93

Chemical Structure| 1199-77-5

[ 1199-77-5 ]

2-Methyl-3-phenyl-2-propenoic acid

Similarity: 0.87

Chemical Structure| 130036-17-8

[ 130036-17-8 ]

2-Formylcinnamic acid

Similarity: 0.82