Home Cart 0 Sign in  
X

[ CAS No. 1008-95-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1008-95-3
Chemical Structure| 1008-95-3
Chemical Structure| 1008-95-3
Structure of 1008-95-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1008-95-3 ]

Related Doc. of [ 1008-95-3 ]

Alternatived Products of [ 1008-95-3 ]

Product Details of [ 1008-95-3 ]

CAS No. :1008-95-3 MDL No. :MFCD00052192
Formula : C9H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :SLJBMRSOKUTXDF-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :517747
Synonyms :

Calculated chemistry of [ 1008-95-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.34
TPSA : 52.05 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 0.44
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.846 mg/ml ; 0.00528 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.55 mg/ml ; 0.00968 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.066 mg/ml ; 0.000412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 1008-95-3 ]

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

Application In Synthesis of [ 1008-95-3 ]

* 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 [ 1008-95-3 ]
  • Downstream synthetic route of [ 1008-95-3 ]

[ 1008-95-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1014-23-9 ]
  • [ 1008-95-3 ]
YieldReaction ConditionsOperation in experiment
90% With hydrogenchloride; tin In ethanol; water at 20℃; for 2 h; To a solution of 5-(4-nitro-phenyl)-oxazole (500mg, 2.6mmol) in ethanol (10ml) was added tin (620mg, 5.2mmol), followed by dropwise addition of concentrated hydrochloric acid (ImI) and then the reaction was stirred at room temperature for 2hr. The reaction mixture was filtered and the filtrate evaporated to dryness. The resultant residue was diluted with water (10ml), basified with saturated bicarbonate solution, then extracted with ethyl acetate. The organic layer was separated, washed with water, dried and concentrated to dryness to yield 4-oxazol-5-yl-phenylamine (380mg, 90percent) as solid.
Reference: [1] Patent: WO2006/123145, 2006, A1, . Location in patent: Page/Page column 66-67
[2] Patent: EP1612204, 2006, A1, . Location in patent: Page/Page column 20
  • 2
  • [ 1014-23-9 ]
  • [ 7439-89-6 ]
  • [ 1008-95-3 ]
Reference: [1] Patent: US2004/204386, 2004, A1,
  • 3
  • [ 267648-15-7 ]
  • [ 1008-95-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 12, p. 2059 - 2063
  • 4
  • [ 5274-71-5 ]
  • [ 1008-95-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 12, p. 2059 - 2063
  • 5
  • [ 7745-93-9 ]
  • [ 1008-95-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 12, p. 2059 - 2063
  • 6
  • [ 470715-98-1 ]
  • [ 1008-95-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 12, p. 2059 - 2063
  • 7
  • [ 38622-91-2 ]
  • [ 555-16-8 ]
  • [ 1008-95-3 ]
Reference: [1] Patent: US6344465, 2002, B1, . Location in patent: Page column 17-18
  • 8
  • [ 555-16-8 ]
  • [ 1008-95-3 ]
Reference: [1] Patent: WO2006/123145, 2006, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1008-95-3 ]

Aryls

Chemical Structure| 198821-79-3

[ 198821-79-3 ]

3-Methoxy-4-(oxazol-5-yl)aniline

Similarity: 0.92

Chemical Structure| 1006-68-4

[ 1006-68-4 ]

5-Phenyl-1,3-oxazole

Similarity: 0.91

Chemical Structure| 252928-82-8

[ 252928-82-8 ]

3-(5-Oxazolyl)benzoic Acid

Similarity: 0.80

Chemical Structure| 129053-70-9

[ 129053-70-9 ]

2-Bromo-5-phenyloxazole

Similarity: 0.79

Chemical Structure| 62124-43-0

[ 62124-43-0 ]

2-Chloro-5-phenyloxazole

Similarity: 0.78

Amines

Chemical Structure| 198821-79-3

[ 198821-79-3 ]

3-Methoxy-4-(oxazol-5-yl)aniline

Similarity: 0.92

Chemical Structure| 177492-52-3

[ 177492-52-3 ]

Benzo[d]oxazol-6-amine

Similarity: 0.71

Chemical Structure| 50548-43-1

[ 50548-43-1 ]

4-Dibenzofuranamine

Similarity: 0.70

Chemical Structure| 13414-56-7

[ 13414-56-7 ]

2,3-Dihydrobenzofuran-7-amine

Similarity: 0.69

Chemical Structure| 64037-15-6

[ 64037-15-6 ]

5-Methyl-2-aminobenzoxazol

Similarity: 0.68

Related Parent Nucleus of
[ 1008-95-3 ]

Oxazoles

Chemical Structure| 198821-79-3

[ 198821-79-3 ]

3-Methoxy-4-(oxazol-5-yl)aniline

Similarity: 0.92

Chemical Structure| 1006-68-4

[ 1006-68-4 ]

5-Phenyl-1,3-oxazole

Similarity: 0.91

Chemical Structure| 252928-82-8

[ 252928-82-8 ]

3-(5-Oxazolyl)benzoic Acid

Similarity: 0.80

Chemical Structure| 129053-70-9

[ 129053-70-9 ]

2-Bromo-5-phenyloxazole

Similarity: 0.79

Chemical Structure| 62124-43-0

[ 62124-43-0 ]

2-Chloro-5-phenyloxazole

Similarity: 0.78