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[ CAS No. 71-30-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 71-30-7
Chemical Structure| 71-30-7
Structure of 71-30-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 71-30-7 ]

CAS No. :71-30-7 MDL No. :
Formula : C4H5N3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :OPTASPLRGRRNAP-UHFFFAOYSA-N
M.W : 111.10 Pubchem ID :597
Synonyms :
Chemical Name :6-Aminopyrimidin-2(1H)-one

Calculated chemistry of [ 71-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.26
TPSA : 71.77 ?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) : -8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.29
Log Po/w (XLOGP3) : -1.73
Log Po/w (WLOGP) : -0.64
Log Po/w (MLOGP) : -1.26
Log Po/w (SILICOS-IT) : 0.49
Consensus Log Po/w : -0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.01
Solubility : 113.0 mg/ml ; 1.01 mol/l
Class : Highly soluble
Log S (Ali) : 0.74
Solubility : 606.0 mg/ml ; 5.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.14
Solubility : 8.07 mg/ml ; 0.0726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 71-30-7 ]

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

Application In Synthesis of [ 71-30-7 ]

* 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 [ 71-30-7 ]
  • Downstream synthetic route of [ 71-30-7 ]

[ 71-30-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 71-30-7 ]
  • [ 2240-25-7 ]
YieldReaction ConditionsOperation in experiment
95.6% With N-Bromosuccinimide In N,N-dimethyl-formamide at 15℃; for 1 h; Sonication The cytosine (55.6g, 0.5mol), N-bromosuccinimide (106.8g, 0 . 6mol) and DMF150mL in added in the reaction bottle, cooling to 15 °C ultrasonic reaction 1h, TLC raw material the reaction is complete, filtering, the filter cake is washed with water (20 ml × 2) washing, drying to obtain 5-bromocytosine (90.9g, 95.6percent).
Reference： [1] Patent: CN103819412, 2016, B, . Location in patent: Paragraph 0023-0025; 0031-0032; 0037; 0038
[2] Synthesis, 2005, # 7, p. 1103 - 1108
[3] Tetrahedron Letters, 1992, vol. 33, # 50, p. 7779 - 7782
[4] ACS Medicinal Chemistry Letters, 2019, vol. 10, # 2, p. 180 - 185
[5] Chemistry Letters, 1987, p. 2311 - 2312
[6] Chemistry - A European Journal, 2019,
[7] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 11, p. 3750 - 3751
[8] Journal of Organic Chemistry, 1982, vol. 47, # 6, p. 1018 - 1023
  • 2
  • [ 71-30-7 ]
  • [ 51-20-7 ]
  • [ 2240-25-7 ]
Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 1994, vol. 34, # 7, p. 603 - 616
  • 3
  • [ 71-30-7 ]
  • [ 2240-25-7 ]
Reference： [1] Journal of the American Chemical Society, 1934, vol. 56, p. 134,138
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