Home Cart 0 Sign in  
X

[ CAS No. 2840-51-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2840-51-9
Chemical Structure| 2840-51-9
Chemical Structure| 2840-51-9
Structure of 2840-51-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2840-51-9 ]

Related Doc. of [ 2840-51-9 ]

Alternatived Products of [ 2840-51-9 ]

Product Details of [ 2840-51-9 ]

CAS No. :2840-51-9 MDL No. :MFCD01151943
Formula : C14H10O Boiling Point : -
Linear Structure Formula :- InChI Key :KXXOMIPLRDTZCC-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :17824
Synonyms :

Calculated chemistry of [ 2840-51-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.28
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.94
Log Po/w (WLOGP) : 3.21
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0148 mg/ml ; 0.0000761 mol/l
Class : Moderately soluble
Log S (Ali) : -4.0
Solubility : 0.0195 mg/ml ; 0.0001 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000666 mg/ml ; 0.00000343 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.14

Safety of [ 2840-51-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P363-P403+P233-P405-P501 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2840-51-9 ]

* 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 [ 2840-51-9 ]
  • Downstream synthetic route of [ 2840-51-9 ]

[ 2840-51-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1430-97-3 ]
  • [ 2840-51-9 ]
  • [ 784-50-9 ]
Reference: [1] Chemische Berichte, 1932, vol. 65, p. 1382,1392
Same Skeleton Products
Historical Records