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[ CAS No. 7149-42-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7149-42-0
Chemical Structure| 7149-42-0
Chemical Structure| 7149-42-0
Structure of 7149-42-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7149-42-0 ]

CAS No. :7149-42-0 MDL No. :MFCD05022430
Formula : C7H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AGTPSAZJSOQXHJ-UHFFFAOYSA-N
M.W : 128.22 Pubchem ID :81574
Synonyms :

Calculated chemistry of [ 7149-42-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 29.26 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.61
Solubility : 31.3 mg/ml ; 0.244 mol/l
Class : Very soluble
Log S (Ali) : -0.24
Solubility : 74.1 mg/ml ; 0.578 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 21.9 mg/ml ; 0.171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 7149-42-0 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P370+P378-P403+P235 UN#:2733
Hazard Statements:H226-H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7149-42-0 ]

* 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 [ 7149-42-0 ]
  • Downstream synthetic route of [ 7149-42-0 ]

[ 7149-42-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 62718-28-9 ]
  • [ 7149-42-0 ]
YieldReaction ConditionsOperation in experiment
11% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 66℃; for 25.5 h; 1-METHYLISONIPECOTAMIDE (6.75g, 47. 5MMOLES) (PREPARED as described in Preparative Example 245, Step A above) was dissolved in anhydrous THF (350mL) and the resulting mixture was added in portions to a stirred slurry of lithium aluminum hydride (1.8g, 47. 5mmoles) in anhydrous THF (100ML) at 0 C under nitrogen. The mixture was stirred at 0 C for 30min and then heated at 66 C for 25h under nitrogen. Distilled water (1.88mL) was added dropwise to the stirred mixture at 0 C, followed by 20percent aqueous sodium hydroxide (1.42mL) and then distilled water (6.75mL) and the mixture was stirred for 15min. The mixture was filtered and the solids were washed with THF and dichloromethane. The combined filtrates were evaporated to dryness and chromatographed on a silica gel column (30x5cm) using 15percent-20percent (10percent CONC. ammonium hydroxide in METHANOL)-DICHLOROMETHANE as the eluant to give 4-(aminomethyl)-1- methylpiperidine (0.678g, 11percent) : FABMS: m/z 129.1 (MH+) ; HRFABMS: m/z 129.1389 (MH+). Calcd. FOR C7HL7N2 : m/z 129.1392 ; aH (d6-DMSO) : 2.08ppm (3H, S,-NCH3) ; 8C (D6-DMSO) : CH3: under DMSO peaks; CH2: 29.6, 29.6, 46.7, 55.2, 55.2 ; CH: 46.2.
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 7, p. 1116 - 1119
[2] Patent: WO2004/22561, 2004, A1, . Location in patent: Page 110-11
  • 2
  • [ 20691-92-3 ]
  • [ 7149-42-0 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 968[2] Chem.Abstr., 1957, p. 2771
  • 3
  • [ 7149-42-0 ]
  • [ 928337-00-2 ]
  • [ 1025065-69-3 ]
YieldReaction ConditionsOperation in experiment
50% With sodium t-butanolate In toluene for 12 h; Heating / reflux 12. Scheme for the Synthesis of 7-29 . Scheme 613. Synthesis of N-((1-methylpiperidin-4-yl)methyl)-3-(3-(trifluoromethoxy) phenyl imidazofi ,2-blpyridazin-6-amine (Compound 7-29):[0148] To the toluene (5 mL) solvent was added 7-12 (40 mg, 0.128 mmol), (1-methylpiperidin-4-yl)methanamine (24.53 0.191 mmol), ligand (7.53 mg, 0.019 mmol), Pd2(dba)3 (8.76, 9.56 mmol) and NaOfBu (17.40 mg, 0.181 mmol). The resulting reaction mixture was degassed for 10 min under argon and then was heated to reflux overnight (12 h). The crude product was EPO <DP n="58"/>concentration and preparative TLC was performed with 10percent MeOH/DCM solvent system afforded 17.6 mg of 7-23 (50percent).
Reference: [1] Patent: WO2008/58126, 2008, A2, . Location in patent: Page/Page column 54-55
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