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[ CAS No. 3099-29-4 ] {[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 3099-29-4
Chemical Structure| 3099-29-4
Chemical Structure| 3099-29-4
Structure of 3099-29-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3099-29-4 ]

CAS No. :3099-29-4 MDL No. :MFCD09055262
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :PFQYGHGKTNHYRQ-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :76546
Synonyms :

Calculated chemistry of [ 3099-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.96
TPSA : 12.89 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.48
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.886 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 3.85 mg/ml ; 0.0272 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0555 mg/ml ; 0.000392 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 3099-29-4 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3099-29-4 ]

* 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 [ 3099-29-4 ]
  • Downstream synthetic route of [ 3099-29-4 ]

[ 3099-29-4 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 6890-58-0 ]
  • [ 10025-87-3 ]
  • [ 3512-75-2 ]
  • [ 3099-29-4 ]
Reference: [1] Yakugaku Zasshi, 1955, vol. 75, p. 1233[2] Chem.Abstr., 1956, p. 8664
  • 2
  • [ 1122-71-0 ]
  • [ 3099-29-4 ]
YieldReaction ConditionsOperation in experiment
85.8% With thionyl chloride In dichloromethane for 0.666667 h; Heating / reflux Manufacturing Example 10-1-1 2-Chloromethyl-6-methyl-pyridine; A solution of (6-methyl-pyridin-2-yl)-methanol (1.44 g, 11.7 mmol), thionyl chloride (1.45 mL, 19.9 mmol) and methylene chloride (20 mL) was stirred under reflux for 40 minutes. The reaction solution was cooled to room temperature and then concentrated under a reduced pressure. The residue was partitioned into sodium bicarbonate solution and diethyl ether. The organic layer was concentrated under a reduced pressure, and the residue was purified by silica gel chromatography (ethyl acetate) to obtain the title compound (1.42 g, 85.8percent).1H-NMR Spectrum (DMSO-d6) δ (ppm): 2.47 (3H, s), 4.72 (2H, s), 7.22 (1 H, d, J=7.6 Hz), 7.33 (1H, d, J=7.6 Hz), 7.72 (1H, dd, J=7.6, 7.6 Hz).
85.8%
Stage #1: With thionyl chloride In dichloromethane for 0.666667 h; Heating / reflux
Stage #2: With sodium hydrogencarbonate In diethyl ether; water
A solution of (6-methyl-pyridin-2-yl)-methanol (1.44 g, 11.7 mmol), thionyl chloride (1.45 mL, 19.9 mmol) and methylene chloride (20 mL) was stirred under reflux for 40 minutes. The reaction solution was cooled to room temperature and then concentrated under a reduced pressure. The residue was partitioned into sodium bicarbonate solution and diethyl ether. The organic layer was concentrated under a reduced pressure, and the residue was purified by silica gel chromatography (ethyl acetate) to obtain the title compound (1.42 g, 85.8percent). 1H-NMR Spectrum (DMSO-d6) δ (ppm): 2.47 (3H, s), 4.72 (2H, s), 7.22 (1H, d, J=7.6 Hz), 7.33 (1H, d, J=7.6 Hz), 7.72 (1H, dd, J=7.6, 7.6 Hz).
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 29, p. 10197 - 10204
[2] Patent: US2009/82403, 2009, A1, . Location in patent: Page/Page column 64
[3] Patent: US2007/105904, 2007, A1, . Location in patent: Page/Page column 61
[4] Chinese Chemical Letters, 2018, vol. 29, # 11, p. 1637 - 1640
[5] Chemistry Letters, 1998, # 9, p. 915 - 916
[6] Yakugaku Zasshi, 1954, vol. 74, p. 790[7] Chem.Abstr., 1955, p. 11646
[8] Journal of the Chemical Society, 1958, p. 3594,3601
[9] Yakugaku Zasshi, 1955, vol. 75, p. 1233[10] Chem.Abstr., 1956, p. 8664
[11] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450
  • 3
  • [ 108-48-5 ]
  • [ 3099-29-4 ]
Reference: [1] Chemische Berichte, 1987, vol. 120, p. 649 - 652
[2] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1980, vol. 16, # 1, p. 89 - 93[3] Khimiya Geterotsiklicheskikh Soedinenii, 1980, vol. 16, # 1, p. 105 - 110
  • 4
  • [ 1073-23-0 ]
  • [ 3099-29-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450
[2] Yakugaku Zasshi, 1954, vol. 74, p. 790[3] Chem.Abstr., 1955, p. 11646
  • 5
  • [ 13287-64-4 ]
  • [ 3099-29-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450
[2] Yakugaku Zasshi, 1954, vol. 74, p. 790[3] Chem.Abstr., 1955, p. 11646
  • 6
  • [ 108-48-5 ]
  • [ 3099-29-4 ]
  • [ 3099-28-3 ]
  • [ 56533-58-5 ]
  • [ 56533-57-4 ]
Reference: [1] Synthesis, 1984, # 8, p. 676 - 679
  • 7
  • [ 13602-11-4 ]
  • [ 3099-29-4 ]
Reference: [1] Journal of the Chemical Society, 1958, p. 3594,3601
  • 8
  • [ 1073-23-0 ]
  • [ 74405-07-5 ]
  • [ 3099-29-4 ]
  • [ 30914-88-6 ]
  • [ 76809-18-2 ]
  • [ 76809-28-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 10, p. 3020 - 3028
  • 9
  • [ 6890-58-0 ]
  • [ 10025-87-3 ]
  • [ 3512-75-2 ]
  • [ 3099-29-4 ]
Reference: [1] Yakugaku Zasshi, 1955, vol. 75, p. 1233[2] Chem.Abstr., 1956, p. 8664
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