Home Cart 0 Sign in  
X

[ CAS No. 610-29-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 610-29-7
Chemical Structure| 610-29-7
Chemical Structure| 610-29-7
Structure of 610-29-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 610-29-7 ]

Related Doc. of [ 610-29-7 ]

Alternatived Products of [ 610-29-7 ]

Product Details of [ 610-29-7 ]

CAS No. :610-29-7 MDL No. :MFCD00007141
Formula : C8H5NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :QUMITRDILMWWBC-UHFFFAOYSA-N
M.W : 211.13 Pubchem ID :69122
Synonyms :

Calculated chemistry of [ 610-29-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.18
TPSA : 120.42 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.17
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -1.47
Consensus Log Po/w : 0.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.89 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (Ali) : -3.1
Solubility : 0.169 mg/ml ; 0.0008 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.53
Solubility : 61.9 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 610-29-7 ]

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

Application In Synthesis of [ 610-29-7 ]

* 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 [ 610-29-7 ]
  • Downstream synthetic route of [ 610-29-7 ]

[ 610-29-7 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 100-21-0 ]
  • [ 610-29-7 ]
YieldReaction ConditionsOperation in experiment
68.6% at 5 - 60℃; for 1 h; 1 part by weight of PTA was mixed with 8 parts by weight of concentrated sulfuric acid having a concentration of 82percent at 5 ° C, Then slowly add 1percent by weight of 66percent concentrated nitric acid, heat for 1 hour to 60 ° C, and heat for 1 hourTo 80 ° C for 10 hours at 80 ° C. After the reaction was completed, the reaction mixture was cooled to room temperature and vacuum filtered.Filter cake and deionized water mixed evenly after vacuum filtration, repeated filter cake by adding deionized water for vacuum filtration operation untilThe collected filtrate was recrystallized in ice water, filtered, and dried in vacuo at 60 ° C for 2 hours to give PTANitro compound of PTA, the purity of the nitro compound of PTA is 93percent and the yield is 68.6percent;
Reference: [1] RSC Advances, 2016, vol. 6, # 10, p. 8495 - 8502
[2] Patent: CN103664684, 2016, B, . Location in patent: Paragraph 0038
[3] Monatshefte fuer Chemie, 1886, vol. 7, p. 140
[4] Chemische Berichte, 1877, vol. 10, p. 145
[5] Justus Liebigs Annalen der Chemie, 1862, vol. 121, p. 90
[6] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1915, vol. 95, p. 273,276, 288, 307[7] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1916, vol. 98, p. 114
[8] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[9] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
[10] RSC Advances, 2014, vol. 4, # 87, p. 46476 - 46480
  • 2
  • [ 5292-45-5 ]
  • [ 610-29-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 23, p. 10577 - 10585
  • 3
  • [ 96-98-0 ]
  • [ 610-29-7 ]
Reference: [1] Journal of the American Chemical Society, 1925, vol. 47, p. 1394
  • 4
  • [ 939-79-7 ]
  • [ 610-29-7 ]
Reference: [1] Journal of the American Chemical Society, 1925, vol. 47, p. 1394
  • 5
  • [ 104-85-8 ]
  • [ 610-29-7 ]
Reference: [1] Journal of the American Chemical Society, 1925, vol. 47, p. 1394
  • 6
  • [ 5372-81-6 ]
  • [ 610-29-7 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 13, p. 1831 - 1836
  • 7
  • [ 552-16-9 ]
  • [ 610-29-7 ]
  • [ 603-11-2 ]
Reference: [1] Patent: US5319134, 1994, A,
  • 8
  • [ 89-58-7 ]
  • [ 610-29-7 ]
Reference: [1] American Chemical Journal, 1888, vol. 10, p. 474,483
  • 9
  • [ 84540-59-0 ]
  • [ 610-29-7 ]
Reference: [1] Journal of the Chemical Society, 1920, vol. 117, p. 525
  • 10
  • [ 959-26-2 ]
  • [ 610-29-7 ]
Reference: [1] Patent: CN103664684, 2016, B,
  • 11
  • [ 10472-64-7 ]
  • [ 7697-37-2 ]
  • [ 610-29-7 ]
Reference: [1] Journal of the American Chemical Society, 1943, vol. 56, p. 2434,2436
  • 12
  • [ 778-94-9 ]
  • [ 7664-93-9 ]
  • [ 610-29-7 ]
Reference:
  • 13
  • [ 100-21-0 ]
  • [ 7697-37-2 ]
  • [ 7783-05-3 ]
  • [ 610-29-7 ]
Reference: [1] Chemische Berichte, 1877, vol. 10, p. 145
[2] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[3] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
  • 14
  • [ 100-21-0 ]
  • [ 7697-37-2 ]
  • [ 610-29-7 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1915, vol. 95, p. 273,276, 288, 307[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1916, vol. 98, p. 114
  • 15
  • [ 67-56-1 ]
  • [ 610-29-7 ]
  • [ 5292-45-5 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 38, p. 5544 - 5547
[2] Journal of the American Chemical Society, 2003, vol. 125, # 37, p. 11241 - 11248
[3] Inorganic Chemistry, 2018, vol. 57, # 3, p. 1040 - 1047
[4] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[5] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
[6] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[7] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
[8] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[9] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
[10] Monatshefte fuer Chemie, 1902, vol. 23, p. 406,410, 412
  • 16
  • [ 610-29-7 ]
  • [ 5292-45-5 ]
Reference: [1] Monatshefte fuer Chemie, 1901, vol. 22, p. 785[2] Monatshefte fuer Chemie, 1904, vol. 25, p. 478
[3] Patent: US4051148, 1977, A,
  • 17
  • [ 610-29-7 ]
  • [ 10026-13-8 ]
  • [ 5292-45-5 ]
Reference: [1] Patent: US4302241, 1981, A,
  • 18
  • [ 67-56-1 ]
  • [ 610-29-7 ]
  • [ 5292-45-5 ]
  • [ 55737-66-1 ]
Reference: [1] Monatshefte fuer Chemie, 1902, vol. 23, p. 406,410, 412
  • 19
  • [ 610-29-7 ]
  • [ 945-30-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 18, p. 4209 - 4218
  • 20
  • [ 610-29-7 ]
  • [ 10312-55-7 ]
YieldReaction ConditionsOperation in experiment
99% With palladium 10% on activated carbon; ammonium formate; silica gel In methanol for 1.5 h; Milling General procedure: In a typical experiment, a mixture of nitroarene compound (1.0 mmol),ammonium formate (3.3 mmol, 208 mg, 1.1 equivalent), palladium catalyst (10 percent Pdon activated carbon, 2 molpercent, 21 mg) and silica (175 mg) was ball milled in thepresence of dry methanol (η = 0.25 μL mg−1) for 90 minutes. After milling, a smallsample (≈ 1 mg) of the crude reaction mixture was suspended in methanol andimmediately analyzed by TLC (typically using dichloromethane : methanol = 20 : 1mixture as an eluent). The crude mixture was left in a well ventilated hood overnight,suspended in methanol and filtered over a Büchner funnel. Evaporation of the filtrateafforded the desired amino-derivative. If necessary, the final product was purified bycolumn chromatography.
63.3% With hydrogenchloride; tin(ll) chloride In water at 70℃; for 3 h; 1 part by weight of the nitro compound of PTA and 3 parts by weight of stannous chloride, 60 parts by weight of concentrated hydrochloric acid having a concentration of 35percent were uniformly mixed and reacted at 70 ° C for 3 hours. After the completion of the reaction, the reaction mixture was cooled to 30 ° C, trueVacuum filtration; filter cake to join the deionized water mixed evenly, and then vacuum filtration, repeat filter cake by adding deionized water mixed vacuum pumpingThe filter cake was dried three times at 70 ° C in vacuo for 3 hours to give the amino compound of PTA.The purity of the amino compound of PTA was 92percent and the yield was 63.3percent.
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 18, p. 4209 - 4218
[2] Molecules, 2018, vol. 23, # 12,
[3] Farmaco, Edizione Scientifica, 1984, vol. 39, # 11, p. 968 - 978
[4] Patent: CN103664684, 2016, B, . Location in patent: Paragraph 0039
[5] Chemische Berichte, 1877, vol. 10, p. 145
[6] Journal of medicinal chemistry, 1966, vol. 9, # 1, p. 165 - 168
[7] RSC Advances, 2014, vol. 4, # 87, p. 46476 - 46480
  • 21
  • [ 89-78-1 ]
  • [ 610-29-7 ]
  • [ 10312-55-7 ]
Reference: [1] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[2] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
  • 22
  • [ 610-29-7 ]
  • [ 85743-02-8 ]
Reference: [1] Farmaco, Edizione Scientifica, 1984, vol. 39, # 11, p. 968 - 978
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 610-29-7 ]

Aryls

Chemical Structure| 13280-60-9

[ 13280-60-9 ]

5-Amino-2-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 13506-76-8

[ 13506-76-8 ]

2-Methyl-6-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 82379-38-2

[ 82379-38-2 ]

4-(Hydroxymethyl)-3-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 552-16-9

[ 552-16-9 ]

2-Nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 5437-38-7

[ 5437-38-7 ]

3-Methyl-2-nitrobenzoic acid

Similarity: 0.97

Carboxylic Acids

Chemical Structure| 13280-60-9

[ 13280-60-9 ]

5-Amino-2-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 13506-76-8

[ 13506-76-8 ]

2-Methyl-6-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 82379-38-2

[ 82379-38-2 ]

4-(Hydroxymethyl)-3-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 552-16-9

[ 552-16-9 ]

2-Nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 5437-38-7

[ 5437-38-7 ]

3-Methyl-2-nitrobenzoic acid

Similarity: 0.97

Nitroes

Chemical Structure| 13280-60-9

[ 13280-60-9 ]

5-Amino-2-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 13506-76-8

[ 13506-76-8 ]

2-Methyl-6-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 82379-38-2

[ 82379-38-2 ]

4-(Hydroxymethyl)-3-nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 552-16-9

[ 552-16-9 ]

2-Nitrobenzoic acid

Similarity: 0.98

Chemical Structure| 5437-38-7

[ 5437-38-7 ]

3-Methyl-2-nitrobenzoic acid

Similarity: 0.97