Home Cart 0 Sign in  
X

[ CAS No. 56643-85-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 56643-85-7
Chemical Structure| 56643-85-7
Chemical Structure| 56643-85-7
Structure of 56643-85-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 56643-85-7 ]

Related Doc. of [ 56643-85-7 ]

Alternatived Products of [ 56643-85-7 ]

Product Details of [ 56643-85-7 ]

CAS No. :56643-85-7 MDL No. :MFCD06660785
Formula : C10H11N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DGHAOTHIDTUSJY-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :1265319
Synonyms :

Calculated chemistry of [ 56643-85-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 43.84 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.12
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.78 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 6.49 mg/ml ; 0.0375 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.186 mg/ml ; 0.00108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 56643-85-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 56643-85-7 ]

* 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 [ 56643-85-7 ]
  • Downstream synthetic route of [ 56643-85-7 ]

[ 56643-85-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 18994-90-6 ]
  • [ 56643-85-7 ]
Reference: [1] Farmaco, Edizione Scientifica, 1986, vol. 41, # 4, p. 292 - 307
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 4, p. 1712 - 1725
[3] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1312 - 1329
[4] Patent: US2008/81802, 2008, A1, . Location in patent: Page/Page column 11
[5] Patent: US2010/81653, 2010, A1, . Location in patent: Page/Page column 13
[6] Patent: WO2011/46970, 2011, A1, . Location in patent: Page/Page column 163
[7] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 21, p. 5505 - 5512
  • 2
  • [ 288-32-4 ]
  • [ 83682-72-8 ]
  • [ 100-11-8 ]
  • [ 56643-85-7 ]
Reference: [1] Patent: US4632934, 1986, A,
  • 3
  • [ 100-11-8 ]
  • [ 56643-85-7 ]
Reference: [1] Farmaco, Edizione Scientifica, 1986, vol. 41, # 4, p. 292 - 307
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1312 - 1329
[3] Patent: WO2011/46970, 2011, A1,
[4] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 21, p. 5505 - 5512
  • 4
  • [ 1402073-38-4 ]
  • [ 56643-85-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 34, p. 8564 - 8567
  • 5
  • [ 2301-25-9 ]
  • [ 56643-85-7 ]
Reference: [1] Patent: US6335445, 2002, B1, . Location in patent: Page column 84
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 56643-85-7 ]

Aryls

Chemical Structure| 179873-45-1

[ 179873-45-1 ]

N-Methyl-4-(1-imidazolyl)benzylamine

Similarity: 0.96

Chemical Structure| 886457-65-4

[ 886457-65-4 ]

(4-(1H-Imidazol-1-yl)phenyl)methanamine hydrochloride

Similarity: 0.92

Chemical Structure| 4238-71-5

[ 4238-71-5 ]

1-Benzyl-1H-imidazole

Similarity: 0.92

Chemical Structure| 78430-91-8

[ 78430-91-8 ]

1-(4-Vinylbenzyl)-1H-imidazole

Similarity: 0.90

Chemical Structure| 165894-09-7

[ 165894-09-7 ]

7-Benzyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

Similarity: 0.82

Amines

Chemical Structure| 179873-45-1

[ 179873-45-1 ]

N-Methyl-4-(1-imidazolyl)benzylamine

Similarity: 0.96

Chemical Structure| 886457-65-4

[ 886457-65-4 ]

(4-(1H-Imidazol-1-yl)phenyl)methanamine hydrochloride

Similarity: 0.92

Chemical Structure| 74852-81-6

[ 74852-81-6 ]

4-(2-Methylimidazol-1-yl)phenylamine

Similarity: 0.73

Chemical Structure| 184098-19-9

[ 184098-19-9 ]

3-(2-Methyl-1H-imidazol-1-yl)aniline

Similarity: 0.72

Chemical Structure| 6775-40-2

[ 6775-40-2 ]

5-Phenyl-1H-imidazol-2-amine

Similarity: 0.69

Related Parent Nucleus of
[ 56643-85-7 ]

Imidazoles

Chemical Structure| 179873-45-1

[ 179873-45-1 ]

N-Methyl-4-(1-imidazolyl)benzylamine

Similarity: 0.96

Chemical Structure| 886457-65-4

[ 886457-65-4 ]

(4-(1H-Imidazol-1-yl)phenyl)methanamine hydrochloride

Similarity: 0.92

Chemical Structure| 4238-71-5

[ 4238-71-5 ]

1-Benzyl-1H-imidazole

Similarity: 0.92

Chemical Structure| 78430-91-8

[ 78430-91-8 ]

1-(4-Vinylbenzyl)-1H-imidazole

Similarity: 0.90

Chemical Structure| 25372-03-6

[ 25372-03-6 ]

4-(1H-imidazol-1-yl)benzonitrile

Similarity: 0.80