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[ CAS No. 98-92-0 ] {[proInfo.proName]}

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Chemical Structure| 98-92-0
Chemical Structure| 98-92-0
Structure of 98-92-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98-92-0 ]

CAS No. :98-92-0 MDL No. :MFCD00006395
Formula : C6H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DFPAKSUCGFBDDF-UHFFFAOYSA-N
M.W : 122.12 Pubchem ID :936
Synonyms :
Niacinamide;Nicotinic acid amide;Vitamin B3 Amide;NSC 27452;NSC 13128

Calculated chemistry of [ 98-92-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.33
TPSA : 55.98 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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -0.37
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.79
Solubility : 19.7 mg/ml ; 0.162 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 55.5 mg/ml ; 0.454 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.57
Solubility : 3.3 mg/ml ; 0.027 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 98-92-0 ]

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 [ 98-92-0 ]

* 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 [ 98-92-0 ]
  • Downstream synthetic route of [ 98-92-0 ]

[ 98-92-0 ] Synthesis Path-Upstream   1~31

  • 1
  • [ 98-92-0 ]
  • [ 13438-65-8 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1479,1482
[2] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[3] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 2
  • [ 98-92-0 ]
  • [ 121-69-7 ]
  • [ 13438-65-8 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1479,1482
  • 3
  • [ 98-92-0 ]
  • [ 100-55-0 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 1, p. 47 - 54
[2] Chemical Science, 2017, vol. 8, # 5, p. 3576 - 3585
  • 4
  • [ 98-92-0 ]
  • [ 100-55-0 ]
  • [ 3731-52-0 ]
Reference: [1] Chemical Science, 2016, vol. 7, # 5, p. 3432 - 3442
  • 5
  • [ 98-92-0 ]
  • [ 100-55-0 ]
  • [ 3731-52-0 ]
Reference: [1] Chemical Science, 2016, vol. 7, # 5, p. 3432 - 3442
  • 6
  • [ 100-54-9 ]
  • [ 3731-52-0 ]
  • [ 98-92-0 ]
Reference: [1] Applied Organometallic Chemistry, 2018, vol. 32, # 9,
  • 7
  • [ 108-99-6 ]
  • [ 100-54-9 ]
  • [ 3731-52-0 ]
  • [ 124-38-9 ]
  • [ 98-92-0 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1988, p. 940 - 941
  • 8
  • [ 626-05-1 ]
  • [ 98-92-0 ]
  • [ 19798-81-3 ]
  • [ 1140964-62-0 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 10, p. 1951 - 1956
[2] Tetrahedron, 2009, vol. 65, # 10, p. 1951 - 1956
  • 9
  • [ 98-92-0 ]
  • [ 7521-41-7 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 23, p. 4054 - 4062
[2] Heterocycles, 1993, vol. 36, # 11, p. 2513 - 2522
[3] Organic Letters, 2008, vol. 10, # 22, p. 5115 - 5118
[4] Chemistry - A European Journal, 2012, vol. 18, # 18, p. 5506 - 5509
[5] New Journal of Chemistry, 2013, vol. 37, # 8, p. 2257 - 2260
[6] Archiv der Pharmazie, 2015, vol. 348, # 1, p. 34 - 45
[7] Chemical Biology and Drug Design, 2014, vol. 84, # 6, p. 721 - 731
[8] Patent: CN103804409, 2016, B,
[9] Patent: CN104327042, 2016, B,
  • 10
  • [ 67-56-1 ]
  • [ 98-92-0 ]
  • [ 6960-22-1 ]
  • [ 7250-52-4 ]
  • [ 7145-28-0 ]
  • [ 7150-23-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 8, p. 2837 - 2846
[2] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 8, p. 2837 - 2846
[3] Chemistry Letters, 1986, p. 209 - 212
[4] Chemistry Letters, 1986, p. 209 - 212
[5] Chemistry Letters, 1986, p. 209 - 212
  • 11
  • [ 67-56-1 ]
  • [ 98-92-0 ]
  • [ 6960-22-1 ]
  • [ 7250-52-4 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1982, vol. 55, # 9, p. 3055 - 3056
  • 12
  • [ 98-92-0 ]
  • [ 4138-26-5 ]
YieldReaction ConditionsOperation in experiment
98.4% With hydrogen In isopropyl alcohol at 75℃; for 4 h; 122.12 g (1.00 mol) of nicotinamide was dissolved in 500 mL of 2-propanol. To the resulting solution was charged 14.4 g of palladium-carbon (10percent), and the solution was stirred for 4 hours at 75° C. under hydrogen pressure of 0.5 MPa. After the reaction was completed, the palladium-carbon was filtered and separated. The filtered palladium-carbon was washed with 100 mL of 2-propanol. The filtrate and the washing liquid were combined and condensed, and 126.08 g of white crystals of nipecotamide in a racemic form was obtained. The yield was 98.4percent. The resultant was confirmed to be the target object by NMR.
Reference: [1] Patent: US2012/123128, 2012, A1, . Location in patent: Page/Page column 3
[2] Synlett, 2006, # 9, p. 1440 - 1442
[3] Chemistry - A European Journal, 2009, vol. 15, # 28, p. 6953 - 6963
[4] Synlett, 2008, # 8, p. 1125 - 1128
[5] Journal of the American Chemical Society, 1949, vol. 71, p. 1680
[6] Journal of Organic Chemistry, 1952, vol. 17, p. 547,553
  • 13
  • [ 98-92-0 ]
  • [ 24517-64-4 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 14
  • [ 98-92-0 ]
  • [ 62476-56-6 ]
Reference: [1] Patent: CN108484492, 2018, A,
  • 15
  • [ 98-92-0 ]
  • [ 462-08-8 ]
  • [ 39856-57-0 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1902, vol. 240, p. 358
  • 16
  • [ 98-92-0 ]
  • [ 6515-09-9 ]
Reference: [1] Patent: CN108484492, 2018, A,
  • 17
  • [ 98-92-0 ]
  • [ 10366-35-5 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 18
  • [ 98-92-0 ]
  • [ 5345-47-1 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1633,1636[2] Org. Synth. Coll., 1963, vol. Vol. IV, p. 166
  • 19
  • [ 98-92-0 ]
  • [ 553-53-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 4, p. 1681 - 1692
[2] Journal of Biological Chemistry, 1943, vol. 147, p. 651
[3] Farmaco, Edizione Scientifica, 1953, vol. 8, p. 204,208
[4] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 21, p. 5368 - 5373
[5] Patent: WO2016/162785, 2016, A1, . Location in patent: Page/Page column 22
  • 20
  • [ 67-56-1 ]
  • [ 98-92-0 ]
  • [ 5657-51-2 ]
  • [ 5657-52-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1982, vol. 55, # 9, p. 3055 - 3056
  • 21
  • [ 64648-13-1 ]
  • [ 98-92-0 ]
  • [ 40055-37-6 ]
Reference: [1] Organic Preparations and Procedures International, 1995, vol. 27, # 1, p. 103 - 106
  • 22
  • [ 50-00-0 ]
  • [ 98-92-0 ]
  • [ 3569-99-1 ]
Reference: [1] Roczniki Chemii, 1953, vol. 27, p. 396,401[2] Chem.Abstr., 1955, p. 1033
[3] Journal fuer Praktische Chemie (Leipzig), 1933, vol. <2> 138, p. 289,291
[4] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2005, vol. 44, # 1, p. 158 - 162
[5] Journal of Chemical Sciences, 2014, vol. 126, # 5, p. 1285 - 1290
  • 23
  • [ 100-54-9 ]
  • [ 50-00-0 ]
  • [ 3569-99-1 ]
  • [ 98-92-0 ]
Reference: [1] Pharmaceutical Chemistry Journal, 1992, vol. 26, # 2, p. 189 - 190
  • 24
  • [ 98-92-0 ]
  • [ 75-65-0 ]
  • [ 56700-70-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 11, p. 2136 - 2145
[2] Patent: WO2005/113552, 2005, A1, . Location in patent: Page/Page column 21
  • 25
  • [ 98-92-0 ]
  • [ 7418-70-4 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 28, p. 5075 - 5078
  • 26
  • [ 98-92-0 ]
  • [ 36404-89-4 ]
Reference: [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1993, vol. 335, # 3, p. 262 - 268
  • 27
  • [ 13502-54-0 ]
  • [ 118-69-4 ]
  • [ 98-92-0 ]
  • [ 103872-42-0 ]
  • [ 103872-43-1 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 41, p. 5089 - 5092
  • 28
  • [ 98-92-0 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3727,3731
  • 29
  • [ 98-92-0 ]
  • [ 1094-61-7 ]
Reference: [1] Analytical Biochemistry, 2011, vol. 412, # 1, p. 18 - 25
  • 30
  • [ 98-92-0 ]
  • [ 97-55-2 ]
  • [ 1094-61-7 ]
Reference: [1] Journal of Biological Chemistry, 1957, vol. 225, p. 759,763[2] Journal of Biological Chemistry, 1958, vol. 233, p. 493,494
  • 31
  • [ 98-92-0 ]
  • [ 5174-90-3 ]
Reference: [1] Archiv der Pharmazie, 2015, vol. 348, # 1, p. 34 - 45
[2] Chemical Biology and Drug Design, 2014, vol. 84, # 6, p. 721 - 731
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