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[ CAS No. 103-67-3 ] {[proInfo.proName]}

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Chemical Structure| 103-67-3
Chemical Structure| 103-67-3
Structure of 103-67-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 103-67-3 ]

CAS No. :103-67-3 MDL No. :MFCD00008289
Formula : C8H11N Boiling Point : -
Linear Structure Formula :- InChI Key :RIWRFSMVIUAEBX-UHFFFAOYSA-N
M.W :121.18 Pubchem ID :7669
Synonyms :
N-Methylbenzylamine

Calculated chemistry of [ 103-67-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.02
TPSA : 12.03 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.91
Solubility : 1.49 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.04 mg/ml ; 0.0416 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0777 mg/ml ; 0.000641 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 103-67-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P260-P280-P305+P351+P338-P310 UN#:2735
Hazard Statements:H227-H314-H317-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 103-67-3 ]

* 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 [ 103-67-3 ]
  • Downstream synthetic route of [ 103-67-3 ]

[ 103-67-3 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 103-67-3 ]
  • [ 5788-58-9 ]
  • [ 34065-04-8 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 24, p. 5889 - 5894
  • 2
  • [ 109-76-2 ]
  • [ 103-67-3 ]
  • [ 25099-77-8 ]
  • [ 13910-48-0 ]
  • [ 74-89-5 ]
Reference: [1] Journal of the American Chemical Society, 1983, vol. 105, # 15, p. 5002 - 5011
  • 3
  • [ 103-67-3 ]
  • [ 859214-49-6 ]
  • [ 34065-04-8 ]
  • [ 63910-43-0 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 24, p. 5889 - 5894
  • 4
  • [ 10311-10-1 ]
  • [ 103-67-3 ]
  • [ 937-40-6 ]
  • [ 540-51-2 ]
Reference: [1] Journal of Physical Chemistry, 1996, vol. 100, # 26, p. 10981 - 10988
  • 5
  • [ 107-15-3 ]
  • [ 103-67-3 ]
  • [ 74-89-5 ]
  • [ 4152-09-4 ]
Reference: [1] Journal of the American Chemical Society, 1983, vol. 105, # 15, p. 5002 - 5011
  • 6
  • [ 107-15-3 ]
  • [ 103-67-3 ]
  • [ 4152-09-4 ]
Reference: [1] Journal of the American Chemical Society, 1973, vol. 95, p. 3038 - 3039
  • 7
  • [ 120-92-3 ]
  • [ 103-67-3 ]
  • [ 2439-56-7 ]
Reference: [1] Tetrahedron Letters, 1979, p. 4183 - 4184
  • 8
  • [ 127-17-3 ]
  • [ 103-67-3 ]
  • [ 600-21-5 ]
Reference: [1] Tetrahedron Letters, 1979, p. 4183 - 4184
  • 9
  • [ 773837-37-9 ]
  • [ 103-67-3 ]
  • [ 41470-36-4 ]
  • [ 3010-05-7 ]
  • [ 14321-25-6 ]
  • [ 61802-83-3 ]
  • [ 51643-97-1 ]
  • [ 73355-62-1 ]
YieldReaction ConditionsOperation in experiment
16 %Spectr. With dipotassium peroxodisulfate; ruthenium(IV) oxide hydrate; water In chloroform at 20℃; for 3 h; General procedure: To a solution of NaCN [196 mg (4 mmol) in 10 mL of water] was added RuO2.xH2O (10-15 mg), followed by amine (1 mmol in 10 mL of CHCl3) and the co-oxidant (4 mmol of NaIO4 or NaIO3, and 3 mmol of K2S2O8; each in 10 mL of water), in this order, and the reaction mixture was vigorously stirred at room temperature for 3 hours. The mixture was filtered from a black solid and the two layers of the filtrate separated (Note). The aqueous layer was extracted with CHCl3, the new organic layer combined with the older one, anhydrized (Na2SO4), and the solvent removed to give the residue I. The last aqueous layer was acidified with HCl, the CHCl3-extraction repeated in order to obtain the residue II. Known quantities (usually 0.2 mmol) of p-dimethoxybenzene (DMB; internal standard) were added in residues I and II, the new mixtures taken up in CDCl3 and the NMR and GC-MS spectra recorded. For most reaction products, the yields were calculated against DMB from the NMR data. In the case of compounds in small amounts or difficultly discernible by NMR (like 24 or 25), the yields obtained from the MS spectra against DMB were corrected using known mixtures of DMB and pure compounds. As usually,10 the yield of benzaldehyde (23) in Table 1 includes that of benzoic acid. Identification of the various reaction products was performed on preliminary experiments, by adding small amounts of pure compounds into the analyzed CDCl3 solutions and comparing the new NMR and GC spectra with the older ones. Meanwhile, the aforementioned residues were chromatographed on columns filled with silica gel or neutral alumina and eluted with hexane (or benzene)/ethyl acetate (or CH2Cl2) mixtures. The substrates 1a-b, practically the main constituents of the samples, remained at the start point and could be recovered with methanol as eluent. The NMR and GC analyses of the various fractions evidenced the existence of all major compounds listed in Scheme 1 and clarified the formation of some products (like 9a-b, 24, 25), hardly observable in more complex mixtures. At the same time, puresamples of 14a-b were obtained this way. As mentioned in the main text, column chromatography cannot be used to separate from the reaction mixtures sensitive compounds such as 2a-b. Note. Sometimes, acetic acid (1 mL) was added before adding the co-oxidant (T1-3,4,9). In this case, the reaction mixture was first basified (aq. Na2CO3), before the filtration step.
Reference: [1] Revue Roumaine de Chimie, 2016, vol. 61, # 4-5, p. 319 - 325
  • 10
  • [ 103-67-3 ]
  • [ 19499-60-6 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2458
[2] Patent: CN105001096, 2017, B,
  • 11
  • [ 7697-37-2 ]
  • [ 103-67-3 ]
  • [ 19499-60-6 ]
  • [ 19499-61-7 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2458
[2] Journal of the Chemical Society, 1925, vol. 127, p. 1810
  • 12
  • [ 103-67-3 ]
  • [ 29194-04-5 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 22, p. 4350 - 4360
[2] Synthesis, 1990, # 3, p. 253 - 255
[3] Synthesis, 1990, # 3, p. 253 - 255
[4] Journal of Organic Chemistry, 1947, vol. 12, p. 617,680
[5] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 23, p. 7219 - 7222
  • 13
  • [ 93-56-1 ]
  • [ 103-67-3 ]
  • [ 29194-04-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 7, p. 2328 - 2331
  • 14
  • [ 96-09-3 ]
  • [ 103-67-3 ]
  • [ 29194-04-5 ]
Reference: [1] Journal of the Chemical Society, 1963, p. 1385 - 1400
[2] Journal of the American Chemical Society, 1958, vol. 80, p. 6060,6063[3] Journal of the American Chemical Society, 1959, vol. 81, p. 203,207
[4] Journal of Organic Chemistry, 1951, vol. 16, p. 1434,1437
  • 15
  • [ 103-67-3 ]
  • [ 19499-61-7 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2458
[2] Journal of the Chemical Society, 1925, vol. 127, p. 1810
  • 16
  • [ 7697-37-2 ]
  • [ 103-67-3 ]
  • [ 19499-60-6 ]
  • [ 19499-61-7 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2458
[2] Journal of the Chemical Society, 1925, vol. 127, p. 1810
  • 17
  • [ 103-67-3 ]
  • [ 149692-49-9 ]
Reference: [1] Archiv der Pharmazie, 1993, vol. 326, # 4, p. 209 - 215
[2] Archiv der Pharmazie, 1993, vol. 326, # 4, p. 209 - 215
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 1468
[4] Arkivoc, 2012, vol. 2012, # 3, p. 49 - 65
  • 18
  • [ 103-67-3 ]
  • [ 79-10-7 ]
  • [ 149692-49-9 ]
Reference: [1] Patent: WO2008/141082, 2008, A1, . Location in patent: Page/Page column 87
  • 19
  • [ 103-67-3 ]
  • [ 38020-69-8 ]
Reference: [1] Patent: CN105001096, 2017, B,
  • 20
  • [ 100-46-9 ]
  • [ 74-88-4 ]
  • [ 56-93-9 ]
  • [ 103-67-3 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 15, p. 1836 - 1838
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