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[ CAS No. 93-97-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 93-97-0
Chemical Structure| 93-97-0
Chemical Structure| 93-97-0
Structure of 93-97-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93-97-0 ]

CAS No. :93-97-0 MDL No. :MFCD00003073
Formula : C14H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CHIHQLCVLOXUJW-UHFFFAOYSA-N
M.W : 226.23 Pubchem ID :7167
Synonyms :

Calculated chemistry of [ 93-97-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.63
TPSA : 43.37 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 3.54
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.269 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.353 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00625 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 93-97-0 ]

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 [ 93-97-0 ]

* 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 [ 93-97-0 ]
  • Downstream synthetic route of [ 93-97-0 ]

[ 93-97-0 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 93-97-0 ]
  • [ 1517-96-0 ]
  • [ 17153-21-8 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 4305 - 4309
  • 2
  • [ 3148-73-0 ]
  • [ 93-97-0 ]
  • [ 13148-65-7 ]
  • [ 4046-03-1 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 1, p. 111 - 116
  • 3
  • [ 74263-51-7 ]
  • [ 93-97-0 ]
  • [ 7153-08-4 ]
Reference: [1] DRP/DRBP Org.Chem., [2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 2270
  • 4
  • [ 71-30-7 ]
  • [ 93-97-0 ]
  • [ 26661-13-2 ]
YieldReaction ConditionsOperation in experiment
41 kg With dmap; triethylamine In acetonitrile at 5 - 50℃; for 3 h; Inert atmosphere; Large scale Reactor after the replacement of nitrogen, adding 200L acetonitrile, 22 kg (196mol) no water cytosine, 50gDMAP, 28 kg triethylamine, in 5-10 °C lower, slowly dropping 96 kg (benzoic anhydride solution: 50 wt percent) acetonitrile solution of benzoic anhydride, after dripping, natural to room temperature, in the 25 °C stirring for one hour, then slowly heated to 45-50 °C thermal insulation 2 hours, then reduced to room temperature, filter press, the filtrate collected after acetonitrile 132L recycling, the filter cake is washed with water and ethanol, dried to obtain a white solid 41 kg, liquid phase content of 99.14percent.
Reference: [1] Collection of Czechoslovak Chemical Communications, 1989, vol. 54, # 8, p. 2190 - 2210
[2] Patent: CN105541728, 2016, A, . Location in patent: Paragraph 0027; 0028
  • 5
  • [ 65982-77-6 ]
  • [ 93-97-0 ]
  • [ 548-83-4 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 2339
  • 6
  • [ 93-97-0 ]
  • [ 480-11-5 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1949, # 29, p. 1,6
  • 7
  • [ 98-88-4 ]
  • [ 107-92-6 ]
  • [ 93-97-0 ]
  • [ 141-75-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1994, vol. 67, # 11, p. 2949 - 2955
  • 8
  • [ 79-41-4 ]
  • [ 98-88-4 ]
  • [ 760-93-0 ]
  • [ 46318-87-0 ]
  • [ 93-97-0 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 41, p. 4933 - 4936
  • 9
  • [ 108-01-0 ]
  • [ 93-97-0 ]
  • [ 2208-05-1 ]
Reference: [1] Patent: DE175080, , ,
  • 10
  • [ 120-80-9 ]
  • [ 93-97-0 ]
  • [ 10425-11-3 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1914, vol. 46, p. 1075[2] Chem. Zentralbl., 1915, vol. 86, # I, p. 985
  • 11
  • [ 95-47-6 ]
  • [ 93-97-0 ]
  • [ 2571-39-3 ]
  • [ 13319-69-2 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 10, p. 1893 - 1896
  • 12
  • [ 98-88-4 ]
  • [ 1466-82-6 ]
  • [ 93-97-0 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 10, p. 1117
  • 13
  • [ 1450-72-2 ]
  • [ 93-97-0 ]
  • [ 29976-82-7 ]
Reference: [1] Journal of Chemical Research, 2006, # 2, p. 133 - 134
  • 14
  • [ 100-65-2 ]
  • [ 93-97-0 ]
  • [ 16817-95-1 ]
  • [ 304-88-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 87
  • 15
  • [ 60-29-7 ]
  • [ 100-65-2 ]
  • [ 93-97-0 ]
  • [ 16817-95-1 ]
  • [ 304-88-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 87
  • 16
  • [ 93-97-0 ]
  • [ 3056-17-5 ]
  • [ 122567-97-9 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1993, vol. 82, # 12, p. 1232 - 1236
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 93-97-0 ]

Midostaurin Intermediates

Chemical Structure| 62996-74-1

[ 62996-74-1 ]

(5S,6R,7R,9R)-6-Methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-14-one

Midostaurin Intermediates

Chemical Structure| 62996-74-1

[ 62996-74-1 ]

(5S,6R,7R,9R)-6-Methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-17-oxa-4b,9a,15-triaza-5,9-methanodibenzo[b,h]cyclonona[jkl]cyclopenta[e]-as-indacen-14-one

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