Home Cart 0 Sign in  
X

[ CAS No. 502-49-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 502-49-8
Chemical Structure| 502-49-8
Chemical Structure| 502-49-8
Structure of 502-49-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 502-49-8 ]

Related Doc. of [ 502-49-8 ]

Alternatived Products of [ 502-49-8 ]

Product Details of [ 502-49-8 ]

CAS No. :502-49-8 MDL No. :MFCD00001754
Formula : C8H14O Boiling Point : -
Linear Structure Formula :- InChI Key :IIRFCWANHMSDCG-UHFFFAOYSA-N
M.W : 126.20 Pubchem ID :10403
Synonyms :

Calculated chemistry of [ 502-49-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.66
TPSA : 17.07 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 1.94 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 1.7 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.41 mg/ml ; 0.0112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 502-49-8 ]

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 [ 502-49-8 ]

* 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 [ 502-49-8 ]
  • Downstream synthetic route of [ 502-49-8 ]

[ 502-49-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 502-49-8 ]
  • [ 5043-86-7 ]
  • [ 75143-08-7 ]
  • [ 927-63-9 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 6, p. 987 - 990[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 6, p. 1373 - 1376
  • 2
  • [ 502-49-8 ]
  • [ 764-89-6 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 481 - 483
[2] Synthetic Communications, 2014, vol. 44, # 8, p. 1149 - 1154
[3] Journal of Agricultural and Food Chemistry, 2016, vol. 64, # 48, p. 9214 - 9223
  • 3
  • [ 502-49-8 ]
  • [ 17696-11-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 23, p. 7681 - 7687
  • 4
  • [ 502-49-8 ]
  • [ 765-01-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1962, vol. 656, p. 97 - 102
  • 5
  • [ 502-49-8 ]
  • [ 132813-14-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 4, p. 1055 - 1059
[2] Patent: JP2018/43989, 2018, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 502-49-8 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 3859-41-4

[ 3859-41-4 ]

Cyclopentane-1,3-dione

Similarity: 0.86

Chemical Structure| 1191-95-3

[ 1191-95-3 ]

Cyclobutanone

Similarity: 0.85

Chemical Structure| 51716-63-3

[ 51716-63-3 ]

cis-Tetrahydropentalene-2,5(1H,3H)-dione

Similarity: 0.80

Chemical Structure| 74513-16-9

[ 74513-16-9 ]

Tetrahydropentalene-2,5(1H,3H)-dione

Similarity: 0.80

Chemical Structure| 765-87-7

[ 765-87-7 ]

1,2-Cyclohexanedione

Similarity: 0.80

Ketones

Chemical Structure| 3859-41-4

[ 3859-41-4 ]

Cyclopentane-1,3-dione

Similarity: 0.86

Chemical Structure| 4437-51-8

[ 4437-51-8 ]

3,4-Hexanedione

Similarity: 0.86

Chemical Structure| 600-14-6

[ 600-14-6 ]

Pentane-2,3-dione

Similarity: 0.86

Chemical Structure| 1191-95-3

[ 1191-95-3 ]

Cyclobutanone

Similarity: 0.85

Chemical Structure| 74513-16-9

[ 74513-16-9 ]

Tetrahydropentalene-2,5(1H,3H)-dione

Similarity: 0.80