Home Cart 0 Sign in  
X

[ CAS No. 6443-69-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6443-69-2
Chemical Structure| 6443-69-2
Chemical Structure| 6443-69-2
Structure of 6443-69-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 6443-69-2 ]

Related Doc. of [ 6443-69-2 ]

Alternatived Products of [ 6443-69-2 ]

Product Details of [ 6443-69-2 ]

CAS No. :6443-69-2 MDL No. :MFCD00008397
Formula : C10H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KCIZTNZGSBSSRM-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :80922
Synonyms :

Calculated chemistry of [ 6443-69-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.88
TPSA : 27.69 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.0 mg/ml ; 0.0055 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.73 mg/ml ; 0.00952 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.124 mg/ml ; 0.000681 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 6443-69-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6443-69-2 ]

* 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 [ 6443-69-2 ]
  • Downstream synthetic route of [ 6443-69-2 ]

[ 6443-69-2 ] Synthesis Path-Upstream   1~52

  • 1
  • [ 86-81-7 ]
  • [ 6443-69-2 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen In tetrahydrofuran In a similar manner to Example 2, 10 g of 3,4,5-trimethoxy-benzaldehyde dissolved in 100 g of tetrahydrofuran were hydrogenated in the presence of 1 g of catalyst B. The aldehyde conversion rate was 100percent. The yield of the desired toluene derivative was 96percent, based on the total amount of aldehyde used.
91% With hydrogen In methanol at 180℃; 1 g of catalyst D in a catalyst basket insert was placed in a 300 ml pressure reactor and 10 g of 3,4,5-trimethoxybenzaldehyde in 100 g of methanol were added. The hydrogenation was carried out using pure hydrogen at a constant pressure of 200 bar and a temperature of 180° C. Hydrogenation was continued until hydrogen was no longer absorbed. The reactor was then depressurized. The aldehyde conversion rate was 100percent. The yield of the desired toluene derivative was 91percent, based on the total amount of aldehyde used.
Reference: [1] Bioorganic Chemistry, 2016, vol. 68, p. 214 - 218
[2] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
[3] Synthesis, 1993, # 8, p. 797 - 802
[4] Synthetic Communications, 2006, vol. 36, # 14, p. 1961 - 1965
[5] Journal of Chemical Research, 2010, vol. 34, # 12, p. 717 - 718
[6] Journal of Chemical Research, 2010, vol. 34, # 12, p. 724 - 725
[7] Advanced Synthesis and Catalysis, 2013, vol. 355, # 2-3, p. 341 - 347
[8] Patent: US7230141, 2007, B2, . Location in patent: Page/Page column 7
[9] Green Chemistry, 2013, vol. 15, # 9, p. 2349 - 2355
[10] Patent: US7230141, 2007, B2, . Location in patent: Page/Page column 7
[11] Patent: US7230141, 2007, B2, . Location in patent: Page/Page column 6
[12] Organic Letters, 2017, vol. 19, # 4, p. 934 - 937
[13] Synthetic Communications, 2001, vol. 31, # 5, p. 657 - 660
[14] Chemische Berichte, 1936, vol. 69, p. 2327,2328[15] Yakugaku Zasshi, 1937, vol. 57, p. 455,457
[16] Justus Liebigs Annalen der Chemie, 1969, vol. 721, p. 220 - 222
[17] Journal of Organic Chemistry, 1994, vol. 59, # 19, p. 5587 - 5595
[18] Patent: US7230141, 2007, B2, . Location in patent: Page/Page column 6
[19] Catalysis Communications, 2014, vol. 57, p. 45 - 49
[20] Tetrahedron Letters, 2015, vol. 56, # 46, p. 6460 - 6462
  • 2
  • [ 86-81-7 ]
  • [ 6443-69-2 ]
  • [ 3840-31-1 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
[2] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
[3] Tetrahedron Letters, 2015, vol. 56, # 46, p. 6460 - 6462
[4] Tetrahedron Letters, 2015, vol. 56, # 46, p. 6460 - 6462
  • 3
  • [ 3840-31-1 ]
  • [ 6443-69-2 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 9, p. 2349 - 2355
[2] Advanced Synthesis and Catalysis, 2013, vol. 355, # 2-3, p. 341 - 347
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 11, p. 3462 - 3469
[4] Journal of the American Chemical Society, 2010, vol. 132, # 1, p. 254 - 259
[5] Journal of the American Chemical Society, 1957, vol. 79, p. 179,184
[6] Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120
[7] Australian Journal of Chemistry, 1988, vol. 41, # 6, p. 897 - 918
[8] Chemische Berichte, 1962, vol. 95, p. 2837 - 2843
  • 4
  • [ 86-81-7 ]
  • [ 6443-69-2 ]
  • [ 3840-31-1 ]
  • [ 75921-68-5 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
  • 5
  • [ 136538-23-3 ]
  • [ 6443-69-2 ]
Reference: [1] Journal of the American Chemical Society, 1991, vol. 113, # 22, p. 8516 - 8518
[2] Journal of Organic Chemistry, 1995, vol. 60, # 9, p. 2938 - 2941
  • 6
  • [ 86-81-7 ]
  • [ 109-73-9 ]
  • [ 935250-90-1 ]
  • [ 6443-69-2 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 51, p. 11783 - 11788
  • 7
  • [ 4003-98-9 ]
  • [ 104-15-4 ]
  • [ 6443-69-2 ]
Reference: [1] Patent: US5354899, 1994, A,
  • 8
  • [ 13061-96-6 ]
  • [ 312299-66-4 ]
  • [ 6443-69-2 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 17, p. 3954 - 3957
  • 9
  • [ 67-56-1 ]
  • [ 86-81-7 ]
  • [ 6443-69-2 ]
  • [ 75921-68-5 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
[2] Tetrahedron Letters, 2015, vol. 56, # 46, p. 6460 - 6462
  • 10
  • [ 86-81-7 ]
  • [ 67-63-0 ]
  • [ 6443-69-2 ]
  • [ 3840-31-1 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
  • 11
  • [ 67-56-1 ]
  • [ 86-81-7 ]
  • [ 6443-69-2 ]
  • [ 59276-37-8 ]
  • [ 75921-68-5 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 38, p. 9382 - 9386
  • 12
  • [ 51699-89-9 ]
  • [ 124-41-4 ]
  • [ 6443-69-2 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 487 - 492
  • 13
  • [ 3840-31-1 ]
  • [ 6443-69-2 ]
  • [ 33284-74-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 11, p. 3462 - 3469
[2] Organic and Biomolecular Chemistry, 2015, vol. 13, # 11, p. 3462 - 3469
  • 14
  • [ 153754-60-0 ]
  • [ 6443-69-2 ]
Reference: [1] Patent: US5354899, 1994, A,
  • 15
  • [ 2675-79-8 ]
  • [ 80-48-8 ]
  • [ 6443-69-2 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 73, p. 10180 - 10183
  • 16
  • [ 1916-07-0 ]
  • [ 6443-69-2 ]
Reference: [1] Magnetic Resonance in Chemistry, 1987, vol. 25, p. 824 - 828
[2] Synthetic Communications, 2001, vol. 31, # 5, p. 657 - 660
[3] Australian Journal of Chemistry, 1988, vol. 41, # 6, p. 897 - 918
[4] Journal of the American Chemical Society, 1957, vol. 79, p. 179,184
[5] Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120
[6] Chemische Berichte, 1962, vol. 95, p. 2837 - 2843
  • 17
  • [ 118-41-2 ]
  • [ 6443-69-2 ]
Reference: [1] Magnetic Resonance in Chemistry, 1987, vol. 25, p. 824 - 828
[2] Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120
[3] Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120
  • 18
  • [ 212573-50-7 ]
  • [ 1432583-85-1 ]
  • [ 6443-69-2 ]
Reference: [1] Helvetica Chimica Acta, 2012, vol. 95, # 12, p. 2680 - 2694
  • 19
  • [ 212573-50-7 ]
  • [ 1432583-86-2 ]
  • [ 6443-69-2 ]
Reference: [1] Helvetica Chimica Acta, 2012, vol. 95, # 12, p. 2680 - 2694
  • 20
  • [ 80-48-8 ]
  • [ 312299-66-4 ]
  • [ 6443-69-2 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 73, p. 10180 - 10183
  • 21
  • [ 75921-68-5 ]
  • [ 6443-69-2 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 48, p. 11998 - 12006
  • 22
  • [ 157843-82-8 ]
  • [ 6443-69-2 ]
  • [ 75-98-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 8, p. 2239 - 2242[2] Angew. Chem., 2013, vol. 125, # 8, p. 2295 - 2298,4
  • 23
  • [ 75921-68-5 ]
  • [ 6443-69-2 ]
  • [ 4179-19-5 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 48, p. 11998 - 12006
  • 24
  • [ 1426824-96-5 ]
  • [ 112-42-5 ]
  • [ 6443-69-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 8, p. 2239 - 2242[2] Angew. Chem., 2013, vol. 125, # 8, p. 2295 - 2298,4
  • 25
  • [ 51699-89-9 ]
  • [ 124-41-4 ]
  • [ 68278-85-3 ]
  • [ 6443-69-2 ]
  • [ 494-99-5 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 487 - 492
  • 26
  • [ 59276-37-8 ]
  • [ 6443-69-2 ]
  • [ 59276-34-5 ]
  • [ 73569-69-4 ]
  • [ 75921-68-5 ]
Reference: [1] Tetrahedron, 2007, vol. 63, # 48, p. 11998 - 12006
  • 27
  • [ 106-44-5 ]
  • [ 6443-69-2 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 487 - 492
  • 28
  • [ 3291-03-0 ]
  • [ 6443-69-2 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 5, p. 657 - 660
  • 29
  • [ 72326-72-8 ]
  • [ 6443-69-2 ]
Reference: [1] Helvetica Chimica Acta, 2012, vol. 95, # 12, p. 2680 - 2694
[2] Helvetica Chimica Acta, 2012, vol. 95, # 12, p. 2680 - 2694
  • 30
  • [ 106-44-5 ]
  • [ 68278-85-3 ]
  • [ 6443-69-2 ]
  • [ 494-99-5 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 487 - 492
  • 31
  • [ 2432-14-6 ]
  • [ 68278-85-3 ]
  • [ 6443-69-2 ]
  • [ 494-99-5 ]
Reference: [1] Organic Process Research and Development, 2006, vol. 10, # 3, p. 487 - 492
  • 32
  • [ 609-25-6 ]
  • [ 77-78-1 ]
  • [ 6443-69-2 ]
Reference: [1] Helvetica Chimica Acta, 1926, vol. 9, p. 656,662[2] Helvetica Chimica Acta, 1933, vol. 16, p. 283
  • 33
  • [ 1885-35-4 ]
  • [ 6443-69-2 ]
Reference: [1] Chemische Berichte, 1966, vol. 99, p. 227 - 232
  • 34
  • [ 3840-30-0 ]
  • [ 6443-69-2 ]
Reference: [1] Chemische Berichte, 1962, vol. 95, p. 2837 - 2843
  • 35
  • [ 78380-78-6 ]
  • [ 6443-69-2 ]
Reference: [1] Chemische Berichte, 1981, vol. 114, # 5, p. 1963 - 1966
  • 36
  • [ 1128-31-0 ]
  • [ 6443-69-2 ]
Reference: [1] Chemische Berichte, 1981, vol. 114, # 5, p. 1963 - 1966
  • 37
  • [ 63542-40-5 ]
  • [ 6443-69-2 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1977, vol. 15B, p. 18 - 20
  • 38
  • [ 13089-97-9 ]
  • [ 6443-69-2 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1977, vol. 15B, p. 18 - 20
  • 39
  • [ 642-71-7 ]
  • [ 6443-69-2 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 73, p. 10180 - 10183
  • 40
  • [ 1128-32-1 ]
  • [ 77-78-1 ]
  • [ 6443-69-2 ]
Reference: [1] Chemische Berichte, 1981, vol. 114, # 5, p. 1963 - 1966
  • 41
  • [ 3840-31-1 ]
  • [ 6443-69-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2013, vol. 355, # 2-3, p. 341 - 347
  • 42
  • [ 3840-31-1 ]
  • [ 3282-30-2 ]
  • [ 6443-69-2 ]
  • [ 75-98-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 8, p. 2239 - 2242[2] Angew. Chem., 2013, vol. 125, # 8, p. 2295 - 2298,4
  • 43
  • [ 693-67-4 ]
  • [ 3840-31-1 ]
  • [ 112-42-5 ]
  • [ 6443-69-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 8, p. 2239 - 2242[2] Angew. Chem., 2013, vol. 125, # 8, p. 2295 - 2298,4
  • 44
  • [ 157843-82-8 ]
  • [ 6443-69-2 ]
  • [ 33284-74-1 ]
  • [ 75921-68-5 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 19, p. 5587 - 5595
  • 45
  • [ 6638-05-7 ]
  • [ 6443-69-2 ]
Reference: [1] Bioscience, Biotechnology, and Biochemistry, 1997, vol. 61, # 8, p. 1386 - 1387
  • 46
  • [ 25245-29-8 ]
  • [ 74-88-4 ]
  • [ 6443-69-2 ]
Reference: [1] Synthetic Communications, 1982, vol. 12, # 1, p. 49 - 52
  • 47
  • [ 2675-79-8 ]
  • [ 74-88-4 ]
  • [ 6443-69-2 ]
Reference: [1] Synthetic Communications, 1982, vol. 12, # 1, p. 49 - 52
  • 48
  • [ 13997-12-1 ]
  • [ 77-78-1 ]
  • [ 6443-69-2 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1977, vol. 15B, p. 18 - 20
  • 49
  • [ 67-56-1 ]
  • [ 157843-82-8 ]
  • [ 6443-69-2 ]
  • [ 33284-74-1 ]
  • [ 75921-68-5 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 19, p. 5587 - 5595
  • 50
  • [ 77-78-1 ]
  • [ 134-96-3 ]
  • [ 6443-69-2 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1974, vol. 28, p. 453 - 464
  • 51
  • [ 1916-07-0 ]
  • [ 77-78-1 ]
  • [ 6443-69-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1972, vol. 763, p. 109 - 120
  • 52
  • [ 6443-69-2 ]
  • [ 21852-50-6 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 6, p. 835 - 843
[2] Patent: US2009/18369, 2009, A1, . Location in patent: Page/Page column 6
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 6443-69-2 ]

Aryls

Chemical Structure| 95041-90-0

[ 95041-90-0 ]

2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol

Similarity: 0.95

Chemical Structure| 20736-25-8

[ 20736-25-8 ]

4-(3-Hydroxypropyl)-2,6-dimethoxyphenol

Similarity: 0.92

Chemical Structure| 35896-58-3

[ 35896-58-3 ]

1,2,3,4-Tetramethoxy-5-methylbenzene

Similarity: 0.92

Chemical Structure| 494-99-5

[ 494-99-5 ]

1,2-Dimethoxy-4-methylbenzene

Similarity: 0.89

Chemical Structure| 93-51-6

[ 93-51-6 ]

2-Methoxy-4-methylphenol

Similarity: 0.89

Ethers

Chemical Structure| 95041-90-0

[ 95041-90-0 ]

2-Methoxy-5-(3,4,5-trimethoxyphenethyl)phenol

Similarity: 0.95

Chemical Structure| 20736-25-8

[ 20736-25-8 ]

4-(3-Hydroxypropyl)-2,6-dimethoxyphenol

Similarity: 0.92

Chemical Structure| 35896-58-3

[ 35896-58-3 ]

1,2,3,4-Tetramethoxy-5-methylbenzene

Similarity: 0.92

Chemical Structure| 494-99-5

[ 494-99-5 ]

1,2-Dimethoxy-4-methylbenzene

Similarity: 0.89

Chemical Structure| 93-51-6

[ 93-51-6 ]

2-Methoxy-4-methylphenol

Similarity: 0.89