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[ CAS No. 14613-37-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14613-37-7
Chemical Structure| 14613-37-7
Chemical Structure| 14613-37-7
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Product Details of [ 14613-37-7 ]

CAS No. :14613-37-7 MDL No. :MFCD06738902
Formula : C7H16N2 Boiling Point : -
Linear Structure Formula :- InChI Key :KEDTYNCWGSIWBK-UHFFFAOYSA-N
M.W : 128.22 Pubchem ID :13675353
Synonyms :

Calculated chemistry of [ 14613-37-7 ]

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) : 1.87
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 : 0.59

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 : 1.63

Safety of [ 14613-37-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14613-37-7 ]

* 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 [ 14613-37-7 ]

[ 14613-37-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 672324-98-0 ]
  • [ 14613-37-7 ]
YieldReaction ConditionsOperation in experiment
35% With sulfuric acid In 1,4-dioxane; methanol at 25℃; for 0.5 h; 3- (DI-TERT-BUTOXYCARBONYLAMINO)-1-METHYLPIPERIDINE (500mg, 1. 52mmoles) (from Preparative Example 244, Step B above) was dissolved in methanol (7.5mL) and 10percent (v/v) CONC. sulfuric acid in 1,4-dioxane (19. 75mL) was added. The solution was stirred at 25 C for 0. 5H. Methanol (300mL) was added, followed by BioRad AG1-X8 resin (OH FORM) until the pH was-10. The resin was filtered off and washed with METHANOL (2X200ML). The combined eluates were evaporated to dryness and the residue was chromatographed on a silica gel column (30x2.5cm) using 10percent (10percent CONC. ammonium hydroxide in METHANOL)-DICHLOROMETHANE as the eluant to give 3-(aminomethyl)-1- methylpiperidine (69.2mg, 35percent): FABMS: m/z 129.1 (MH+) ; HRFABMS: m/z 129.1392 (MH+). CALCD. FOR C7H17N2 : m/z 129. 1392 ; 8H (CDC13) 0.90 (2H, m, CH2), 1.65 (2H, m, CH2), 1.72 (1 H, M, CH), 1.79 (1H, m, CH2), 1. 91 (1H, m, CH2), 2.30 (3H, s,-NCH3), 2.64 (2H, m, CH2), 2.82 (1 H, M,-CH2NH2) and 2.92 ppm (1 H, M,-CH2NH2) ; 8c (CDCl3) CH3 : 46.7 ; CH2 : 25.2, 28.0, 46. 3, 56.4, 60.3 ; CH: 39.9.
Reference: [1] Patent: WO2004/22561, 2004, A1, . Location in patent: Page 109
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  • [ 3731-52-0 ]
  • [ 14613-37-7 ]
Reference: [1] Patent: US5086053, 1992, A,
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