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[ CAS No. 1100750-16-0 ] {[proInfo.proName]}

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Chemical Structure| 1100750-16-0
Chemical Structure| 1100750-16-0
Structure of 1100750-16-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1100750-16-0 ]

CAS No. :1100750-16-0 MDL No. :MFCD21336103
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :QBXYDBADRJEYEN-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :25209172
Synonyms :

Calculated chemistry of [ 1100750-16-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.57
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.12
TPSA : 38.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : -0.24
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : 0.48
Consensus Log Po/w : 0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.92
Solubility : 16.8 mg/ml ; 0.121 mol/l
Class : Very soluble
Log S (Ali) : -0.1
Solubility : 109.0 mg/ml ; 0.792 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.68
Solubility : 28.6 mg/ml ; 0.207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.54

Safety of [ 1100750-16-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1100750-16-0 ]

* 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 [ 1100750-16-0 ]
  • Downstream synthetic route of [ 1100750-16-0 ]

[ 1100750-16-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 1100750-13-7 ]
  • [ 1100750-16-0 ]
YieldReaction ConditionsOperation in experiment
3.6 g With hydrogen bromide In water at 100℃; for 72 h; 6-Methoxy-5,6,7,8-tetrahydroimidazo[1 ,2-a]pyridine (3.8 g) was added to aq. HBr solution (48percent, 1.4 mL). The mixture was strred at 100°C for 72 hours, and then concentrated. The residue was purified by preparative HPLC to afford 5,6,7,8-tetrahydroimidazo[1 ,2- a]pyridin-6-ol (3.6 g)
Reference: [1] Patent: WO2015/181186, 2015, A1, . Location in patent: Page/Page column 131; 132
  • 2
  • [ 1100750-13-7 ]
  • [ 1100750-16-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 3, p. 637 - 645
  • 3
  • [ 6602-32-0 ]
  • [ 1100750-16-0 ]
Reference: [1] Patent: WO2015/181186, 2015, A1,
  • 4
  • [ 24100-18-3 ]
  • [ 1100750-16-0 ]
Reference: [1] Patent: WO2015/181186, 2015, A1,
  • 5
  • [ 76066-07-4 ]
  • [ 1100750-16-0 ]
Reference: [1] Patent: WO2015/181186, 2015, A1,
  • 6
  • [ 10167-97-2 ]
  • [ 1100750-16-0 ]
Reference: [1] Patent: WO2015/181186, 2015, A1,
  • 7
  • [ 955376-51-9 ]
  • [ 1100750-16-0 ]
Reference: [1] Patent: WO2015/181186, 2015, A1,
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