Home Cart 0 Sign in  
X

[ CAS No. 37482-64-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 37482-64-7
Chemical Structure| 37482-64-7
Chemical Structure| 37482-64-7
Structure of 37482-64-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 37482-64-7 ]

Related Doc. of [ 37482-64-7 ]

Alternatived Products of [ 37482-64-7 ]

Product Details of [ 37482-64-7 ]

CAS No. :37482-64-7 MDL No. :MFCD00234338
Formula : C7H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :VEGXTHMAVSWQTH-UHFFFAOYSA-N
M.W : 172.61 Pubchem ID :15288671
Synonyms :

Calculated chemistry of [ 37482-64-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.31
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.441 mg/ml ; 0.00255 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.423 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.113 mg/ml ; 0.000655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 37482-64-7 ]

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

Application In Synthesis of [ 37482-64-7 ]

* 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 [ 37482-64-7 ]
  • Downstream synthetic route of [ 37482-64-7 ]

[ 37482-64-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5424-21-5 ]
  • [ 64-17-5 ]
  • [ 37482-64-7 ]
YieldReaction ConditionsOperation in experiment
59% for 48 h; Reflux Cs2CO3 (6.6 g, 20.2 mmol) and 46 mL of EtOH were added to 2,4-dichloro-6-)pyrimidine (3.0 g, 18.4mmol), and the mixture was stirred for 48 hours under reflux. After filtering solids, the filtrate was purified by columnchromatography to obtain the title compound (1.88 g, 59 percent).1H-NMR (CDCl3) δ 6.47 (1H, s), 4.41 (2H, q), 2.42 (3H, s), 1.39 (3H, t)
51% With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 5 h; Inert atmosphere To a stirred solution containing 2.01 g (12.3 mmol) of 2,4-dichloro-6-methylpyrimidine in 40 mL of anhydrous THF was added 927 mg (38.6 mmol) of NaH (60percent suspension in oil) and 392 μL (12.9 mmol) of EtOH. The reaction mixture was stirred at room temperature for 5 h and then poured slowly into 200 mL of water. The crude reaction mixture was extracted with two 300-mL portions of EtOAc. The combined organic phase was washed with brine, dried (MgSO4) and concentrated under diminished pressure. The residue was purified by chromatography on a silica gel column (15 * 6 cm). Elution with 19:1 hexane/EtOAc afforded 2-chloro-4-ethoxy-6-methylpyrimidine as a colorless solid: yield 2.16 g (51percent); mp 37-38 °C; silica gel TLC Rf 0.41 (4:1 hexane/EtOAc); 1H NMR (CDCl3) δ 1.38 (t, 3H, J = 7.2 Hz), 2.42 (s, 3H), 4.42 (d, 2H, J = 7.2 Hz) and 6.46 (s, 1H); 13C NMR (CDCl3) δ 14.4, 23.8, 63.5, 105.7, 159.8, 169.8 and 170.9; mass spectrum (APCI), m/z 173.0477 (M+H)+ (C7H10N2OCl requires m/z 173.0482).
51% With sodium hydride In tetrahydrofuran; mineral oil at 20℃; for 5 h; To a stirred solution containing 2.01 g (12.3 mmol) of 2,4-dichloro-6-methylpyrimidine in 40 mL of anhydrous THF was added 927 mg (38.6 mmol) of NaH (60percent suspension in oil) and 392 jiL (12.9 mmol) of EtOH. The reaction mixture was stirred for 5 h at room temperature and then slowly poured into 200 mL of water. The crude was extracted with two 300-mL portions of EtOAc. The combined organic phase was washed with brine, dried (MgSO4) and concentrated under diminished pressure. The residue was purified by chromatography on a silica gel column (15 x 6 cm). Elution with 19:1 hexane—EtOAc afforded 39 as a colorless solid: yield 2.16 g (51percent); mp 37-38 °C; silica gel TLC Rf 0.41 (4:1 hexane—EtOAc); ‘H NMR (CDC13, 400 MHz) 1.38 (t, 3H, J= 7.2 Hz), 2.42 (s, 3H), 4.42 (d, 2H, J= 7.2 Hz) and 6.46 (s, 1H); ‘3C NMR (CDCI3, 100 MHz) 14.4, 23.8,63.5, 105.7, 159.8, 169.8 and 170.9; mass spectrum (APCI), m/z 173.0477 (M+H) (C7H10N2OC1 requires 173.0482).
Reference: [1] Patent: EP3239143, 2017, A2, . Location in patent: Paragraph 0476
[2] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 21, p. 5206 - 5220
[3] Patent: WO2016/133959, 2016, A1, . Location in patent: Page/Page column 46; 47
  • 2
  • [ 5424-21-5 ]
  • [ 141-52-6 ]
  • [ 37482-64-7 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1959, vol. 68, p. 30,55
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 37482-64-7 ]

Chlorides

Chemical Structure| 1250367-45-3

[ 1250367-45-3 ]

2-Chloro-4-methyl-6-(2-propen-1-yloxy)pyrimidine

Similarity: 0.97

Chemical Structure| 55873-09-1

[ 55873-09-1 ]

2-Chloropyrimidin-4-ol

Similarity: 0.75

Chemical Structure| 43212-41-5

[ 43212-41-5 ]

2,4-Dichloro-6-methoxypyrimidine

Similarity: 0.72

Chemical Structure| 205672-19-1

[ 205672-19-1 ]

4-(Benzyloxy)-5-bromo-2-chloropyrimidine

Similarity: 0.68

Chemical Structure| 1289387-30-9

[ 1289387-30-9 ]

2-Chloro-4-(methoxymethyl)pyrimidine

Similarity: 0.68

Ethers

Chemical Structure| 1250367-45-3

[ 1250367-45-3 ]

2-Chloro-4-methyl-6-(2-propen-1-yloxy)pyrimidine

Similarity: 0.97

Chemical Structure| 43212-41-5

[ 43212-41-5 ]

2,4-Dichloro-6-methoxypyrimidine

Similarity: 0.72

Chemical Structure| 205672-19-1

[ 205672-19-1 ]

4-(Benzyloxy)-5-bromo-2-chloropyrimidine

Similarity: 0.68

Chemical Structure| 1289387-30-9

[ 1289387-30-9 ]

2-Chloro-4-(methoxymethyl)pyrimidine

Similarity: 0.68

Chemical Structure| 83774-13-4

[ 83774-13-4 ]

4-Chloro-6-isopropoxypyrimidine

Similarity: 0.67

Related Parent Nucleus of
[ 37482-64-7 ]

Pyrimidines

Chemical Structure| 1250367-45-3

[ 1250367-45-3 ]

2-Chloro-4-methyl-6-(2-propen-1-yloxy)pyrimidine

Similarity: 0.97

Chemical Structure| 55873-09-1

[ 55873-09-1 ]

2-Chloropyrimidin-4-ol

Similarity: 0.75

Chemical Structure| 43212-41-5

[ 43212-41-5 ]

2,4-Dichloro-6-methoxypyrimidine

Similarity: 0.72

Chemical Structure| 205672-19-1

[ 205672-19-1 ]

4-(Benzyloxy)-5-bromo-2-chloropyrimidine

Similarity: 0.68

Chemical Structure| 1289387-30-9

[ 1289387-30-9 ]

2-Chloro-4-(methoxymethyl)pyrimidine

Similarity: 0.68