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[ CAS No. 1802-30-8 ] {[proInfo.proName]}

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Chemical Structure| 1802-30-8
Chemical Structure| 1802-30-8
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Product Details of [ 1802-30-8 ]

CAS No. :1802-30-8 MDL No. :MFCD01318320
Formula : C12H8N2O4 Boiling Point : -
Linear Structure Formula :HOOC(C5H3N)2COOH InChI Key :KVQMUHHSWICEIH-UHFFFAOYSA-N
M.W : 244.20 Pubchem ID :192744
Synonyms :
2,2’-Bipyridine-5,5’-dicarboxylic Acid;PD 086195;2,2’-Bipyridine-5,5’-dicarboxylate
Chemical Name :2,2'-Bipyridine-5,5'-dicarboxylic acid

Calculated chemistry of [ 1802-30-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.39
TPSA : 100.38 ?2

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) : -7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.54 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.51 mg/ml ; 0.00618 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.292 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1802-30-8 ]

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 [ 1802-30-8 ]

* 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 [ 1802-30-8 ]

[ 1802-30-8 ] Synthesis Path-Upstream   1~3

  • 1
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  • [ 1802-30-8 ]
  • [ 1762-46-5 ]
YieldReaction ConditionsOperation in experiment
77% at 0℃; for 24 h; Reflux Diethyl 2,2'-bipyridine-5,5'-dicarboxylate
Procedure:
Bipy55'DC (200 mg, 0.82 mmoles) and EtOH (13 mL) were added to a dried flask and stirred on ice.
Thionyl chloride (1.3 mL) was added dropwise on ice, after which the flask was fitted with a reflux condenser and heated at reflux.
After 24 hr, the reaction was cooled on ice and quenched by the dropwise addition of saturated Na2CO3 (20 mL).
The aqueous layer was extracted with CH2Cl2 (4*20 mL) and the combined organics were dried over Na2SO4(s), and concentrated under reduced pressure.
The crude product was then purified by chromatography on silica (3percent acetone in 1:1 DCM/hexanes) to afford the title compound (190 mg, 77percent) as a white solid. 1H NMR (500 MHz, CDCl3) δ 9.32 (dd, J=0.5, 2.0 Hz, 1H), 8.59 (dd, J=0.5, 8.5 Hz, 1H), 8.46 (dd, J=2.0, 8.5 Hz, 1H), 4.47 (q, J=7.5 Hz, 2H), 1.46 (t, J=7.5 Hz, 3H); 13C NMR (125 MHz, CDCl3) δ 165.2, 158.3, 150.6, 138.1, 126.6, 121.3, 61.6, 14.3; HRMS (ESI) m/z 301.1193 [calc'd for C16H17N2O4 (M+H)+ 301.1183].
Reference： [1] Inorganic Chemistry, 2017, vol. 56, # 3, p. 1366 - 1374
[2] Chemistry - A European Journal, 2012, vol. 18, # 23, p. 7030 - 7035
[3] Dalton Transactions, 2016, vol. 45, # 3, p. 881 - 885
[4] Chemical Communications, 2016, vol. 52, # 48, p. 7600 - 7603
[5] Journal of the American Chemical Society, 2017, vol. 139, # 49, p. 17747 - 17750
[6] Chemistry - A European Journal, 2018, vol. 24, # 10, p. 2457 - 2465
[7] Chemistry - A European Journal, 2018,
[8] Patent: US2016/280701, 2016, A1, . Location in patent: Paragraph 0300; 0301; 0302
[9] Journal of the American Chemical Society, 2012, vol. 134, # 2, p. 968 - 978
[10] Journal of Molecular Catalysis A: Chemical, 2010, vol. 331, # 1-2, p. 117 - 124
[11] European Journal of Inorganic Chemistry, 1999, # 9, p. 1507 - 1521
[12] Chemical Communications, 2009, # 41, p. 6237 - 6239
[13] Journal of Heterocyclic Chemistry, 1977, vol. 14, p. 191,193
[14] Journal of the American Chemical Society, 1982, vol. 104, # 26, p. 7519 - 7526
[15] Dalton Transactions, 2008, # 28, p. 3701 - 3708
[16] Physical Chemistry Chemical Physics, 2014, vol. 16, # 28, p. 14874 - 14881
[17] Patent: CN106496113, 2017, A, . Location in patent: Paragraph 0059; 0060; 0066; 0067; 0073; 0074
  • 2
  • [ 1802-30-8 ]
  • [ 1762-46-5 ]
Reference： [1] Chemistry - A European Journal, 2013, vol. 19, # 40, p. 13369 - 13375
  • 3
  • [ 64-17-5 ]
  • [ 1802-30-8 ]
  • [ 1762-46-5 ]
  • [ 105501-69-7 ]
Reference： [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 24, p. 3853 - 3858
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 24, p. 3853 - 3858
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