Home Cart 0 Sign in  

[ CAS No. 14631-20-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14631-20-0
Chemical Structure| 14631-20-0
Structure of 14631-20-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 14631-20-0 ]

Related Doc. of [ 14631-20-0 ]

Alternatived Products of [ 14631-20-0 ]

Product Details of [ 14631-20-0 ]

CAS No. :14631-20-0 MDL No. :MFCD00134466
Formula : C6H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IJCKBIINTQEGLY-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :99309
Synonyms :
N4-Acetyl cytosine

Calculated chemistry of [ 14631-20-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.17
TPSA : 74.85 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) : -8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.03
Log Po/w (XLOGP3) : -1.12
Log Po/w (WLOGP) : -0.46
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : -0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.36
Solubility : 67.5 mg/ml ; 0.441 mol/l
Class : Very soluble
Log S (Ali) : 0.04
Solubility : 168.0 mg/ml ; 1.09 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.93
Solubility : 1.8 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 14631-20-0 ]

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

Application In Synthesis of [ 14631-20-0 ]

* 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 [ 14631-20-0 ]
  • Downstream synthetic route of [ 14631-20-0 ]

[ 14631-20-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 71-30-7 ]
  • [ 108-24-7 ]
  • [ 14631-20-0 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 14, p. 4392 - 4397
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2015, vol. 53, # 9, p. 1151 - 1160
[3] Carbohydrate Research, 1980, vol. 78, p. 195 - 204
[4] Journal of the American Chemical Society, 1990, vol. 112, # 20, p. 7373 - 7381
[5] American Chemical Journal, 1903, vol. 29, p. 496[6] American Chemical Journal, 1904, vol. 31, p. 596
[7] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1991, vol. 27, # 4, p. 407 - 409[8] Khimiya Geterotsiklicheskikh Soedinenii, 1991, # 4, p. 512 - 515
[9] Chemical Research in Toxicology, 1998, vol. 11, # 9, p. 1082 - 1088
[10] Journal of the Chemical Society, 1956, p. 2388,2392[11] Journal of the Chemical Society, 1958, p. 3028,3032
[12] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 8, p. 2671 - 2680
[13] Journal of Pharmacology and Experimental Therapeutics, 2007, vol. 322, # 3, p. 1023 - 1035
[14] Journal of Chemical Research, 2007, # 5, p. 281 - 283
[15] Patent: WO2010/82128, 2010, A1, . Location in patent: Page/Page column 18
[16] Patent: US2011/282046, 2011, A1, . Location in patent: Page/Page column 8
[17] Croatica Chemica Acta, 2017, vol. 90, # 4, p. 625 - 636
  • 2
  • [ 32830-01-6 ]
  • [ 14631-20-0 ]
  • [ 84856-79-1 ]
  • [ 58538-06-0 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1982, vol. 47, # 11, p. 2961 - 2968
  • 3
  • [ 40094-20-0 ]
  • [ 14631-20-0 ]
  • [ 65475-52-7 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 1, p. 125 - 135
  • 4
  • [ 3768-18-1 ]
  • [ 14631-20-0 ]
  • [ 120885-66-7 ]
  • [ 126430-20-4 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 12, p. 3473 - 3478
Same Skeleton Products
Historical Records