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[ CAS No. 10603-52-8 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 10603-52-8
Chemical Structure| 10603-52-8
Structure of 10603-52-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10603-52-8 ]

CAS No. :10603-52-8 MDL No. :MFCD05662780
Formula : C12H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RYCQUUNQHVAFSM-UHFFFAOYSA-N
M.W : 186.25 Pubchem ID :4674579
Synonyms :

Calculated chemistry of [ 10603-52-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.89
TPSA : 27.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.22
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.19 mg/ml ; 0.00639 mol/l
Class : Soluble
Log S (Ali) : -1.79
Solubility : 3.02 mg/ml ; 0.0162 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.147 mg/ml ; 0.000787 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 10603-52-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:3439
Hazard Statements:H301-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10603-52-8 ]

* 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 [ 10603-52-8 ]
  • Downstream synthetic route of [ 10603-52-8 ]

[ 10603-52-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 10603-52-8 ]
  • [ 72925-15-6 ]
Reference: [1] Patent: WO2003/103669, 2003, A1,
  • 2
  • [ 64-17-5 ]
  • [ 10603-52-8 ]
  • [ 5747-92-2 ]
YieldReaction ConditionsOperation in experiment
58% With hydrogenchloride In 1,4-dioxane A solution of 159B (1.5g, 7.9 [MMOL)] in [ETOH] (40 ml) was treated with 4M [HCI-] dioxane (20 ml) and stirred overnight. The reaction mixture was cooled to [0 °C,] treated with saturated aqueous [NAHC03] until neutralized, and extracted with EtOAc. The organic layer was dried over [NA2SO4] and concentrated. Flash chromatography (35-50percent EtOAc/hexane) provided 159C (1.1 g, 58percent).
Reference: [1] Patent: WO2003/103669, 2003, A1, . Location in patent: Page 71-72
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