Home Cart 0 Sign in  
X

[ CAS No. 41292-66-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 41292-66-4
Chemical Structure| 41292-66-4
Chemical Structure| 41292-66-4
Structure of 41292-66-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 41292-66-4 ]

Related Doc. of [ 41292-66-4 ]

Alternatived Products of [ 41292-66-4 ]

Product Details of [ 41292-66-4 ]

CAS No. :41292-66-4 MDL No. :MFCD12031291
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :TXOLHBXPXDTNOY-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :13372534
Synonyms :

Calculated chemistry of [ 41292-66-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.08
TPSA : 48.91 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.95
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 2.0
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) : -2.33
Solubility : 0.696 mg/ml ; 0.0047 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.01 mg/ml ; 0.00682 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.294 mg/ml ; 0.00198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 41292-66-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41292-66-4 ]

* 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 [ 41292-66-4 ]
  • Downstream synthetic route of [ 41292-66-4 ]

[ 41292-66-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 610-81-1 ]
  • [ 78-39-7 ]
  • [ 41292-66-4 ]
Reference: [1] Heterocycles, 2008, vol. 75, # 8, p. 1907 - 1911
  • 2
  • [ 4887-81-4 ]
  • [ 41292-66-4 ]
Reference: [1] Patent: EP1154774, 2005, B1, . Location in patent: Page/Page column 116
  • 3
  • [ 610-81-1 ]
  • [ 64-19-7 ]
  • [ 67694-84-2 ]
  • [ 41292-66-4 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 39, p. 6741 - 6743
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 41292-66-4 ]

Alcohols

Chemical Structure| 4856-97-7

[ 4856-97-7 ]

(1H-Benzoimidazol-2-yl)methanol

Similarity: 0.79

Chemical Structure| 933697-27-9

[ 933697-27-9 ]

2-(2-Aminoethyl)-1H-benzo[d]imidazol-4-ol

Similarity: 0.75

Chemical Structure| 41292-65-3

[ 41292-65-3 ]

1H-Benzo[d]imidazol-5-ol

Similarity: 0.72

Chemical Structure| 62871-28-7

[ 62871-28-7 ]

2-(1H-Benzo[d]imidazol-2-yl)-4-bromophenol

Similarity: 0.72

Chemical Structure| 67021-83-4

[ 67021-83-4 ]

1H-Benzo[d]imidazol-4-ol

Similarity: 0.70

Related Parent Nucleus of
[ 41292-66-4 ]

Benzimidazoles

Chemical Structure| 4856-97-7

[ 4856-97-7 ]

(1H-Benzoimidazol-2-yl)methanol

Similarity: 0.79

Chemical Structure| 933697-27-9

[ 933697-27-9 ]

2-(2-Aminoethyl)-1H-benzo[d]imidazol-4-ol

Similarity: 0.75

Chemical Structure| 5805-57-2

[ 5805-57-2 ]

(1H-Benzo[d]imidazol-2-yl)methanamine

Similarity: 0.75

Chemical Structure| 6232-91-3

[ 6232-91-3 ]

5-Methoxy-1H-benzimidazole-2-ylamine

Similarity: 0.74

Chemical Structure| 5465-29-2

[ 5465-29-2 ]

2-Propylbenzimidazole

Similarity: 0.74