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[ CAS No. 1005-37-4 ] {[proInfo.proName]}

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Chemical Structure| 1005-37-4
Chemical Structure| 1005-37-4
Structure of 1005-37-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1005-37-4 ]

CAS No. :1005-37-4 MDL No. :MFCD02091108
Formula : C5H7ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :CXWJDRREGHIEMH-UHFFFAOYSA-N
M.W : 158.59 Pubchem ID :235446
Synonyms :

Calculated chemistry of [ 1005-37-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.75
TPSA : 63.83 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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.94 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 1.37 mg/ml ; 0.00863 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.732 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 1005-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1005-37-4 ]

* 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 [ 1005-37-4 ]
  • Downstream synthetic route of [ 1005-37-4 ]

[ 1005-37-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 56-05-3 ]
  • [ 74-89-5 ]
  • [ 1005-37-4 ]
YieldReaction ConditionsOperation in experiment
91% With N-ethyl-N,N-diisopropylamine In methanol; butan-1-ol at 95℃; Intermediate 20 -chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine. A mixture of 4,6-dichloropyrimidin-2-amine (3.28 g, 20.0 mmol), methanamine (12.0 mL, 24.0 mmol; as a 2 M solution in methanol) and Hunig's base in n- butanol (20 mL) was heated at 95°C overnight. The mixture was concentrated and the crude was taken up in EtOAc (300 mL) and washed with water (3 x 150 mL). The organic layer was dried over MgS04, filtered and concentrated to give the desired product as a buff solid (2.90 g, 91 percent). LCMS [M+H]+ 159.
90.6% at 80℃; for 6 h; Sealed tube 2-Amino-4,6-dichloropyrimidine (1.0 g, 6.1 mmol) was dissolved in 15 mL of methylamine solution.The tube was sealed at 80 ° C for 6 h.Dry the solvent,Ethyl acetate dissolved,Column chromatography purification [P: E = 4: 1 (V: V)],Obtained white solid 0.87g,The yield was 90.6percent.
85% With potassium carbonate In ethanol for 18 h; Heating / reflux 2-Amino-4-chloro-6-methylayninopyrimidine (NU6042) (for Use as an Intermediate Compound)
A mixture of 2-amino-4,6-dichloropyrimidine (1 g, 6.1 mmol), methylamine (0.8 ml), potassium carbonate (0.5 g, 3.62 mmol) and anhydrous ethanol (15 ml) were heated under reflux, under nitrogen, for 18 h.
The reaction mixture was cooled to room temperature, filtered, and the filtrate was concentrated to a volume of approximately 2 ml, when a cream solid was obtained (0.82 g, 85percent), m.p. 152-157° C.; νmax/cm-1 3442 (NH), 2934 (CH3), 2549 (NH2); δH (200 MHz, d6-DMSO) 3.48 (3H, s, CH3), 5.84 (1H, s, C(5)H), 6.53 (2H, br s, NH2), 7.28 (1H, br s, NH); m/z (+EI) 158 (M+, 100percent), 123 (M+-Cl, 9), 94 (18).
Reference: [1] Patent: WO2015/187089, 2015, A1, . Location in patent: Page/Page column 70
[2] Patent: CN108191774, 2018, A, . Location in patent: Paragraph 0203; 0204; 0205
[3] Patent: US6677345, 2004, B1, . Location in patent: Page/Page column 12
[4] Patent: WO2010/120854, 2010, A1, . Location in patent: Page/Page column 87
[5] Journal of Medicinal Chemistry, 2011, vol. 54, # 6, p. 1871 - 1895
[6] Patent: US2016/159750, 2016, A1, . Location in patent: Paragraph 0404-0406
[7] Patent: CN105732516, 2016, A, . Location in patent: Paragraph 0017; 0018
[8] DRP/DRBP Org.Chem.,
[9] Patent: US2585906, 1949, ,
  • 2
  • [ 1005-37-4 ]
  • [ 151169-74-3 ]
  • [ 1609960-30-6 ]
Reference: [1] Patent: CN105732516, 2016, A, . Location in patent: Paragraph 0017; 0019
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