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[ CAS No. 6148-18-1 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 6148-18-1
Chemical Structure| 6148-18-1
Chemical Structure| 6148-18-1
Structure of 6148-18-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6148-18-1 ]

CAS No. :6148-18-1 MDL No. :MFCD13189671
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZTXZPRVWTCOQNC-UHFFFAOYSA-N
M.W : 178.62 Pubchem ID :14302385
Synonyms :

Calculated chemistry of [ 6148-18-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
TPSA : 25.78 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.24 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.789 mg/ml ; 0.00442 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.00803 mg/ml ; 0.000045 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 6148-18-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6148-18-1 ]

* 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 [ 6148-18-1 ]
  • Downstream synthetic route of [ 6148-18-1 ]

[ 6148-18-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 6141-22-6 ]
  • [ 6148-18-1 ]
YieldReaction ConditionsOperation in experiment
53.2% With ammonia In methanol at 20℃; for 4.5 h; Sealed tube The product of the first step, 2-chloro-N-(2-formylphenyl)acetamide (0.869 g, 4.40 mmol) and ammonia, 7N solution in methanol (4.4 mL, 30.8 mmol) were stirred together at ambient in a sealed tube for 4.5 hours. A TLC (9:1 hexane EtOAc) check indicated that a new lower Rf spot had formed, however, plenty of starting material remained so stirring at ambient temperature was continued for another 19.5 hours, during which time a white precipitate had formed. Volatiles were removed under reduced pressure to give a beige solid that was treated with CHCl3. The portion that was soluble was checked by TLC (7:3 hexane/EtOAc). The major spot in the CHCl3-soluble portion was a new one with lower Rf than the starting material. The CHCl3 mixture was placed in the 0° C. freezer over the weekend. Insoluble material was removed by filtration and the filtrate was concentrated under reduced pressure. The residue was purified by column chromatography on an Analogix IF-280 (Agilent SF10-4 g, 100percent CHCl3). The product eluted in fractions 1-10. The product fractions were combined and concentrated under reduced pressure to give 2-(chloromethyl)quinazoline as a white solid (418 mg, 53.2percent). 1H NMR (300 MHz, CDCL3) δ 9.45 (s, 1H), 8.09 8.04 (m, 1H), 7.99-7.92 (m, 2H), 7.70 (ddd, J=8.0, 6.9, 1.2 Hz, 1H), 4.92 (s, 2H).
Reference: [1] Patent: US2013/343992, 2013, A1, . Location in patent: Paragraph 0302
  • 2
  • [ 34637-41-7 ]
  • [ 6148-18-1 ]
Reference: [1] MedChemComm, 2013, vol. 5, # 11, p. 1700 - 1707
  • 3
  • [ 529-23-7 ]
  • [ 6148-18-1 ]
Reference: [1] Patent: US2013/343992, 2013, A1,
  • 4
  • [ 118-92-3 ]
  • [ 6148-18-1 ]
Reference: [1] MedChemComm, 2013, vol. 5, # 11, p. 1700 - 1707
  • 5
  • [ 3817-05-8 ]
  • [ 6148-18-1 ]
Reference: [1] MedChemComm, 2013, vol. 5, # 11, p. 1700 - 1707
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