Home Cart 0 Sign in  
X

[ CAS No. 4702-13-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 4702-13-0
Chemical Structure| 4702-13-0
Chemical Structure| 4702-13-0
Structure of 4702-13-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4702-13-0 ]

Related Doc. of [ 4702-13-0 ]

Alternatived Products of [ 4702-13-0 ]

Product Details of [ 4702-13-0 ]

CAS No. :4702-13-0 MDL No. :MFCD00005900
Formula : C10H7NO4 Boiling Point : -
Linear Structure Formula :HO2CCH2N(CO)2C6H4 InChI Key :WQINSVOOIJDOLJ-UHFFFAOYSA-N
M.W : 205.17 Pubchem ID :20825
Synonyms :
Phthaloyl glycine

Calculated chemistry of [ 4702-13-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.3
TPSA : 74.68 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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.01
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : -0.01
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 2.94 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (Ali) : -2.05
Solubility : 1.81 mg/ml ; 0.00884 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.85
Solubility : 2.92 mg/ml ; 0.0142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 4702-13-0 ]

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 [ 4702-13-0 ]

* 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 [ 4702-13-0 ]
  • Downstream synthetic route of [ 4702-13-0 ]

[ 4702-13-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 4702-13-0 ]
  • [ 5332-26-3 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 13, p. 2977 - 2984
  • 2
  • [ 4702-13-0 ]
  • [ 6780-38-7 ]
Reference: [1] Journal of Chemical Ecology, 1997, vol. 23, # 12, p. 2755 - 2776
[2] Angewandte Chemie - International Edition, 2017, vol. 56, # 49, p. 15555 - 15559[3] Angew. Chem., 2017, vol. 129, p. 15761 - 15765,5
[4] Canadian Journal of Chemistry, 2004, vol. 82, # 5, p. 579 - 582
[5] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 5, p. 475 - 483
[6] Chemical Communications, 2007, # 36, p. 3711 - 3713
[7] European Journal of Organic Chemistry, 2008, # 14, p. 2375 - 2387
[8] Tetrahedron Letters, 1997, vol. 38, # 5, p. 739 - 740
[9] J. Med. Chem., 1996, vol. 39, # 2, p. 609 - 613
[10] Tetrahedron, 1998, vol. 54, # 38, p. 11501 - 11516
[11] Phosphorus, Sulfur and Silicon and Related Elements, 2001, vol. 173, p. 1 - 25
[12] Heteroatom Chemistry, 2008, vol. 19, # 1, p. 55 - 65
[13] Synthetic Communications, 2007, vol. 37, # 23, p. 4265 - 4271
[14] Journal of Organic Chemistry, 1951, vol. 16, p. 1308
[15] Chemische Berichte, 1950, vol. 83, p. 244,246
[16] Chemische Berichte, 1990, vol. 123, # 8, p. 1691 - 1698
[17] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 5, p. 420 - 421
[18] Tetrahedron, 1983, vol. 39, # 8, p. 1273 - 1280
[19] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 5-6, p. 167 - 170
[20] Journal of Medicinal Chemistry, 1986, vol. 29, # 10, p. 1814 - 1820
[21] Chemische Berichte, 1988, vol. 121, p. 117 - 124
[22] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 12, p. 3174 - 3180
[23] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 7, p. 1661 - 1669
[24] Journal of Organic Chemistry, 1992, vol. 57, # 12, p. 3397 - 3404
[25] Tetrahedron, 1994, vol. 50, # 7, p. 1967 - 1974
[26] Farmaco, Edizione Scientifica, 1981, vol. 36, # 11, p. 971 - 982
[27] Journal of the Indian Chemical Society, 1985, vol. 62, # 7, p. 558 - 560
[28] Synthesis, 1997, # 6, p. 643 - 648
[29] Archiv der Pharmazie, 1997, vol. 330, # 11, p. 333 - 342
[30] Journal of Labelled Compounds and Radiopharmaceuticals, 1997, vol. 39, # 8, p. 669 - 675
[31] Tetrahedron, 1997, vol. 53, # 52, p. 17815 - 17822
[32] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 12, p. 1903 - 1912
[33] Heterocycles, 1998, vol. 47, # 2, p. 933 - 950
[34] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 6, p. 755 - 771
[35] Archiv der Pharmazie, 2001, vol. 334, # 10, p. 323 - 331
[36] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2002, vol. 41, # 4, p. 856 - 857
[37] Journal of Organic Chemistry, 2004, vol. 69, # 18, p. 5974 - 5985
[38] Russian Chemical Bulletin, 2006, vol. 55, # 8, p. 1492 - 1497
[39] Dalton Transactions, 2007, # 29, p. 3131 - 3139
[40] Patent: US5212169, 1993, A,
[41] Patent: US5834463, 1998, A,
[42] European Journal of Medicinal Chemistry, 2009, vol. 44, # 12, p. 5094 - 5098
[43] Patent: US2004/19203, 2004, A1, . Location in patent: Page/Page column 6
[44] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 13, p. 3559 - 3563
[45] Patent: WO2009/131324, 2009, A2, . Location in patent: Page/Page column 15
[46] Chemical and Pharmaceutical Bulletin, 2010, vol. 58, # 2, p. 208 - 211
[47] Patent: WO2006/17844, 2006, A1, . Location in patent: Page/Page column 301-302
[48] Patent: US2007/185136, 2007, A1, . Location in patent: Page/Page column 66
[49] Turkish Journal of Chemistry, 2010, vol. 34, # 4, p. 603 - 611
[50] Arzneimittel-Forschung/Drug Research, 2011, vol. 61, # 3, p. 186 - 190
[51] Angewandte Chemie - International Edition, 2011, vol. 50, # 46, p. 10957 - 10960
[52] Tetrahedron, 2011, vol. 67, # 50, p. 9690 - 9699
[53] Organic and Biomolecular Chemistry, 2012, vol. 10, # 8, p. 1598 - 1601
[54] South African Journal of Chemistry, 2012, vol. 65, p. 1 - 4
[55] Russian Journal of Organic Chemistry, 2012, vol. 48, # 6, p. 793 - 798,6[56] Zhurnal Organicheskoi Khimii, 2012, vol. 48, # 6, p. 797 - 802,6
[57] Russian Journal of Organic Chemistry, 2012, vol. 48, # 6, p. 788 - 792,5[58] Zhurnal Organicheskoi Khimii, 2012, vol. 48, # 6, p. 792 - 796,5
[59] Heterocycles, 2014, vol. 89, # 3, p. 641 - 651
[60] Medicinal Chemistry Research, 2014, vol. 23, # 5, p. 2676 - 2689
[61] Synthesis (Germany), 2014, vol. 46, # 17, p. 2317 - 2326
[62] RSC Advances, 2015, vol. 5, # 61, p. 49132 - 49142
[63] Patent: CN102786464, 2016, B, . Location in patent: Paragraph 0088; 0092
[64] Patent: WO2017/161119, 2017, A1, . Location in patent: Page/Page column 138
[65] RSC Advances, 2017, vol. 7, # 56, p. 34994 - 35003
[66] Advanced Synthesis and Catalysis, 2018, vol. 360, # 1, p. 93 - 99
[67] Oriental Journal of Chemistry, 2018, vol. 34, # 1, p. 286 - 294
[68] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 184 - 200
[69] Chemistry of Natural Compounds, 2018, vol. 54, # 5, p. 951 - 955[70] Khim. Prir. Soedin., 2018, # 5, p. 806 - 809,4
[71] Patent: US2018/265498, 2018, A1, . Location in patent: Paragraph 0185-0186
  • 3
  • [ 4702-13-0 ]
  • [ 10026-13-8 ]
  • [ 6780-38-7 ]
Reference: [1] Chemische Berichte, 1907, vol. 40, p. 2648[2] Chemische Berichte, 1908, vol. 41, p. 246
  • 4
  • [ 4702-13-0 ]
  • [ 3240-34-4 ]
  • [ 124-38-9 ]
  • [ 5493-24-3 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 18, p. 4476 - 4478
  • 5
  • [ 4702-13-0 ]
  • [ 75-65-0 ]
  • [ 6297-93-4 ]
Reference: [1] Synthetic Communications, 1983, vol. 13, # 6, p. 471 - 488
[2] Synthetic Communications, 1982, vol. 12, # 9, p. 681 - 690
  • 6
  • [ 4702-13-0 ]
  • [ 24424-99-5 ]
  • [ 6297-93-4 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1988, vol. 58, # 3, p. 592 - 597[2] Zhurnal Obshchei Khimii, 1988, vol. 58, # 3, p. 670 - 675
  • 7
  • [ 4702-13-0 ]
  • [ 877-24-7 ]
Reference: [1] Inorganica Chimica Acta, 2018, vol. 479, p. 179 - 188
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4702-13-0 ]

Amides

Chemical Structure| 3339-73-9

[ 3339-73-9 ]

3-(1,3-Dioxoisoindolin-2-yl)propanoic acid

Similarity: 0.88

Chemical Structure| 883-44-3

[ 883-44-3 ]

2-(3-Hydroxypropyl)isoindoline-1,3-dione

Similarity: 0.87

Chemical Structure| 2913-97-5

[ 2913-97-5 ]

N-(2-Oxoethyl)phthalimide

Similarity: 0.87

Chemical Structure| 550-44-7

[ 550-44-7 ]

2-Methylisoindoline-1,3-dione

Similarity: 0.85

Chemical Structure| 5428-09-1

[ 5428-09-1 ]

2-Allylisoindoline-1,3-dione

Similarity: 0.85

Carboxylic Acids

Chemical Structure| 3339-73-9

[ 3339-73-9 ]

3-(1,3-Dioxoisoindolin-2-yl)propanoic acid

Similarity: 0.88

Chemical Structure| 59139-93-4

[ 59139-93-4 ]

2-(1-Oxoisoquinolin-2(1H)-yl)acetic acid

Similarity: 0.82

Chemical Structure| 75513-35-8

[ 75513-35-8 ]

3-(1,3-Dioxo-3,4-dihydroisoquinolin-2(1H)-yl)propanoic acid

Similarity: 0.79

Chemical Structure| 5274-99-7

[ 5274-99-7 ]

1-Benzoylpiperidine-4-carboxylic acid

Similarity: 0.75

Chemical Structure| 35197-64-9

[ 35197-64-9 ]

2-Bromo-4-(1,3-dioxoisoindolin-2-yl)butanoic acid

Similarity: 0.74

Related Parent Nucleus of
[ 4702-13-0 ]

Indolines

Chemical Structure| 3339-73-9

[ 3339-73-9 ]

3-(1,3-Dioxoisoindolin-2-yl)propanoic acid

Similarity: 0.88

Chemical Structure| 883-44-3

[ 883-44-3 ]

2-(3-Hydroxypropyl)isoindoline-1,3-dione

Similarity: 0.87

Chemical Structure| 2913-97-5

[ 2913-97-5 ]

N-(2-Oxoethyl)phthalimide

Similarity: 0.87

Chemical Structure| 550-44-7

[ 550-44-7 ]

2-Methylisoindoline-1,3-dione

Similarity: 0.85

Chemical Structure| 5428-09-1

[ 5428-09-1 ]

2-Allylisoindoline-1,3-dione

Similarity: 0.85