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[ CAS No. 7720-39-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7720-39-0
Chemical Structure| 7720-39-0
Structure of 7720-39-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7720-39-0 ]

CAS No. :7720-39-0 MDL No. :
Formula : C3H5N3 Boiling Point : -
Linear Structure Formula :- InChI Key :DEPDDPLQZYCHOH-UHFFFAOYSA-N
M.W : 83.09 Pubchem ID :82140
Synonyms :
Chemical Name :1H-Imidazol-2-amine

Calculated chemistry of [ 7720-39-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 22.99
TPSA : 54.7 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.19
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : 0.0
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : -0.14

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.79
Solubility : 13.5 mg/ml ; 0.163 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 33.2 mg/ml ; 0.399 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.76
Solubility : 14.3 mg/ml ; 0.173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 7720-39-0 ]

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 [ 7720-39-0 ]

* 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 [ 7720-39-0 ]
  • Downstream synthetic route of [ 7720-39-0 ]

[ 7720-39-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 4570-45-0 ]
  • [ 7720-39-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 2
  • [ 42383-61-9 ]
  • [ 7720-39-0 ]
Reference: [1] Helvetica Chimica Acta, 2014, vol. 97, # 2, p. 215 - 227
[2] Patent: US2003/220341, 2003, A1, . Location in patent: Page/Page column 29-30
  • 3
  • [ 527-73-1 ]
  • [ 7720-39-0 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 43, p. 22567 - 22574
[2] Patent: WO2018/160891, 2018, A1, . Location in patent: Page/Page column 497-498
  • 4
  • [ 5977-14-0 ]
  • [ 99-61-6 ]
  • [ 7720-39-0 ]
Reference: [1] Patent: US4918074, 1990, A,
  • 5
  • [ 1450-93-7 ]
  • [ 7720-39-0 ]
Reference: [1] Helvetica Chimica Acta, 1993, vol. 76, # 5, p. 2061 - 2069
[2] Journal of Medicinal Chemistry, 2010, vol. 53, # 10, p. 4266 - 4276
  • 6
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 7720-39-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 7
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 4570-45-0 ]
  • [ 7720-39-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 8
  • [ 527-73-1 ]
  • [ 7720-39-0 ]
  • [ 102998-00-5 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 14, p. 4308 - 4314
  • 9
  • [ 7720-39-0 ]
  • [ 74-88-4 ]
  • [ 6646-51-1 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2002, vol. 45, # 12, p. 1055 - 1064
  • 10
  • [ 7720-39-0 ]
  • [ 527-73-1 ]
Reference: [1] Organic Process Research and Development, 2014, vol. 18, # 7, p. 886 - 890
[2] Organic Mass Spectrometry, 1982, vol. 17, # 7, p. 299 - 303
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