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[ CAS No. 3430-33-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3430-33-9
Chemical Structure| 3430-33-9
Structure of 3430-33-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3430-33-9 ]

CAS No. :3430-33-9 MDL No. :MFCD01646409
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :WISXXOGOMDYNSN-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :76964
Synonyms :

Calculated chemistry of [ 3430-33-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.57
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.43 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 5.15 mg/ml ; 0.0422 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.493 mg/ml ; 0.00404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 3430-33-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3430-33-9 ]

* 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 [ 3430-33-9 ]
  • Downstream synthetic route of [ 3430-33-9 ]

[ 3430-33-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 15513-52-7 ]
  • [ 3430-33-9 ]
Reference: [1] Applied Organometallic Chemistry, 2010, vol. 24, # 6, p. 477 - 480
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1990, # 7, p. 2089 - 2097
[3] Chemische Berichte, 1939, vol. 72, p. 577,579
[4] Journal of the Chemical Society, 1950, p. 2952,2955
[5] Chemicke Listy, 1952, vol. 46, p. 551[6] Chem.Abstr., 1954, p. 2710
[7] Yakugaku Zasshi, 1941, vol. 61, p. 230,232; dtsch. Ref. Nr. 6, S. 91, 94[8] Chem.Abstr., 1951, p. 2941
[9] Chemical Communications, 2011, vol. 47, # 39, p. 10972 - 10974
[10] Green Chemistry, 2015, vol. 17, # 2, p. 898 - 902
[11] Patent: WO2017/133657, 2017, A1, . Location in patent: Page/Page column 66
[12] Patent: WO2017/133667, 2017, A1, . Location in patent: Page/Page column 178
  • 2
  • [ 1587660-46-5 ]
  • [ 3430-33-9 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 14, p. 5279 - 5282
  • 3
  • [ 76809-28-4 ]
  • [ 3430-33-9 ]
  • [ 69-72-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 10, p. 3020 - 3028
  • 4
  • [ 4328-88-5 ]
  • [ 3430-33-9 ]
Reference: [1] Journal of the Chemical Society, 1925, vol. 127, p. 1502
  • 5
  • [ 108-48-5 ]
  • [ 3430-33-9 ]
Reference: [1] Chemische Berichte, 1939, vol. 72, p. 577,579
  • 6
  • [ 3430-33-9 ]
  • [ 1122-43-6 ]
Reference: [1] Chemische Berichte, 1939, vol. 72, p. 577,579
[2] Yakugaku Zasshi, 1941, vol. 61, p. 230,232; dtsch. Ref. Nr. 6, S. 91, 94[3] Chem.Abstr., 1951, p. 2941
[4] Chemische Berichte, 1939, vol. 72, p. 577,579
[5] Yakugaku Zasshi, 1941, vol. 61, p. 230,232; dtsch. Ref. Nr. 6, S. 91, 94[6] Chem.Abstr., 1951, p. 2941
  • 7
  • [ 3430-33-9 ]
  • [ 4943-67-3 ]
Reference: [1] Journal of the Chemical Society, 1950, p. 2952,2955
  • 8
  • [ 3430-33-9 ]
  • [ 3430-34-0 ]
Reference: [1] Patent: CN107311919, 2017, A,
  • 9
  • [ 16013-85-7 ]
  • [ 762-04-9 ]
  • [ 32263-14-2 ]
  • [ 3430-33-9 ]
  • [ 62476-56-6 ]
Reference: [1] Patent: US6303784, 2001, B1,
  • 10
  • [ 3430-33-9 ]
  • [ 52090-69-4 ]
Reference: [1] Patent: WO2012/87782, 2012, A1,
[2] Patent: WO2017/133657, 2017, A1,
[3] Patent: WO2017/133667, 2017, A1,
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