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[ CAS No. 627-00-9 ] {[proInfo.proName]}

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Chemical Structure| 627-00-9
Chemical Structure| 627-00-9
Structure of 627-00-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 627-00-9 ]

CAS No. :627-00-9 MDL No. :MFCD00002818
Formula : C4H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IPLKGJHGWCVSOG-UHFFFAOYSA-N
M.W :122.55 Pubchem ID :12300
Synonyms :

Calculated chemistry of [ 627-00-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.91
TPSA : 37.3 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.81
Solubility : 19.2 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 12.3 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.04
Solubility : 11.2 mg/ml ; 0.0916 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 627-00-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 627-00-9 ]

* 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 [ 627-00-9 ]
  • Downstream synthetic route of [ 627-00-9 ]

[ 627-00-9 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 627-00-9 ]
  • [ 4635-59-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1998, vol. 37, # 10, p. 1037 - 1038
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. <B> 20, # 4, p. 340 - 342
[3] Annales de Chimie (Cachan, France), 1914, vol. <9>2, p. 332
[4] Chemische Berichte, 1925, vol. 58, p. 1013
[5] Bulletin de la Societe Chimique de France, 1886, vol. <2>45, p. 341[6] Chem. Zentralbl., 1898, vol. 69, # II, p. 273
[7] Patent: EP929544, 2004, B1, . Location in patent: Page 28
[8] Patent: WO2013/52394, 2013, A1, . Location in patent: Paragraph 00243
[9] European Journal of Medicinal Chemistry, 2013, vol. 70, p. 548 - 557
[10] Journal of the American Chemical Society, 2014, vol. 136, # 50, p. 17662 - 17668
[11] Patent: EP3181554, 2017, A1, . Location in patent: Paragraph 0088
[12] Journal of the American Chemical Society, 2017, vol. 139, # 35, p. 12153 - 12156
[13] Advanced Synthesis and Catalysis, 2018, vol. 360, # 11, p. 2125 - 2130
[14] Chemistry and Biodiversity, 2018, vol. 15, # 9,
  • 2
  • [ 4897-91-0 ]
  • [ 627-00-9 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 14, p. 4975 - 4977
  • 3
  • [ 36603-83-5 ]
  • [ 96-48-0 ]
  • [ 627-00-9 ]
  • [ 497-23-4 ]
Reference: [1] Patent: KR2015/118287, 2015, A, . Location in patent: Paragraph 0154-0158
  • 4
  • [ 96-48-0 ]
  • [ 627-00-9 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1998, vol. 37, # 10, p. 1037 - 1038
[2] Journal of the Chemical Society, 1955, p. 2371,2375
[3] Archiv der Pharmazie, 1961, vol. 294 /66, p. 488 - 498
  • 5
  • [ 628-20-6 ]
  • [ 627-00-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 8, p. 1781 - 1784
[2] Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1935, vol. 172, p. 231[3] Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1937, vol. 179, p. 41
[4] Acetylene Chemistry <New York 1949>S.121,
[5] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 162,182
  • 6
  • [ 928-51-8 ]
  • [ 627-00-9 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 4492,4495
[2] Journal of the American Chemical Society, 1956, vol. 78, p. 2255,2256[3] Journal of Organic Chemistry, 1956, vol. 21, p. 883,885
[4] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. <B> 20, # 4, p. 340 - 342
  • 7
  • [ 3153-36-4 ]
  • [ 627-00-9 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 2490
  • 8
  • [ 188290-36-0 ]
  • [ 4635-59-0 ]
  • [ 627-00-9 ]
  • [ 43076-59-1 ]
Reference: [1] Phosphorus and Sulfur and the Related Elements, 1987, vol. 33, p. 25 - 32
  • 9
  • [ 1759-53-1 ]
  • [ 627-00-9 ]
Reference: [1] American Chemical Journal, 1899, vol. 22, p. 334 Anm.
  • 10
  • [ 616-45-5 ]
  • [ 625-38-7 ]
  • [ 627-00-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1952, vol. 576, p. 232
[2] Justus Liebigs Annalen der Chemie, 1952, vol. 576, p. 232
[3] Patent: DE887645, 1951, ,
  • 11
  • [ 54634-49-0 ]
  • [ 625-38-7 ]
  • [ 627-00-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1952, vol. 576, p. 232
[2] Patent: DE887645, 1951, ,
  • 12
  • [ 107-92-6 ]
  • [ 627-00-9 ]
Reference: [1] Patent: US2302228, 1940, ,
  • 13
  • [ 17219-57-7 ]
  • [ 627-00-9 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1961, p. 775 - 778[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1961, p. 838 - 842
  • 14
  • [ 4635-59-0 ]
  • [ 627-00-9 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1975, p. 2129 - 2134
  • 15
  • [ 3153-36-4 ]
  • [ 627-00-9 ]
  • [ 74-85-1 ]
Reference: [1] Journal of Physical Chemistry, 1981, vol. 85, # 9, p. 1243 - 1245
  • 16
  • [ 28341-54-0 ]
  • [ 627-00-9 ]
Reference: [1] Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1935, vol. 172, p. 231[2] Zeitschrift fuer Physikalische Chemie, Abteilung A: Chemische Thermodynamik, Kinetik, Elektrochemie, Eigenschaftslehre, 1937, vol. 179, p. 41
[3] Acetylene Chemistry <New York 1949>S.121,
[4] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 162,182
  • 17
  • [ 151-50-8 ]
  • [ 109-70-6 ]
  • [ 627-00-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1901, vol. 319, p. 367
[2] Bulletin de la Societe Chimique de France, 1886, vol. <2>45, p. 341[3] Chem. Zentralbl., 1898, vol. 69, # II, p. 273
[4] Chemische Berichte, 1890, vol. 23, p. 1771[5] Chemische Berichte, 1909, vol. 42, p. 1252,Anm.2
  • 18
  • [ 7647-01-0 ]
  • [ 3153-36-4 ]
  • [ 627-00-9 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 2490
  • 19
  • [ 56-23-5 ]
  • [ 7791-25-5 ]
  • [ 107-92-6 ]
  • [ 94-36-0 ]
  • [ 627-00-9 ]
  • [ 625-68-3 ]
  • [ 4170-24-5 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 928
[2] Patent: US2302228, 1940, ,
  • 20
  • [ 7782-50-5 ]
  • [ 107-92-6 ]
  • [ 627-00-9 ]
  • [ 625-68-3 ]
  • [ 4170-24-5 ]
Reference: [1] Industrial and Engineering Chemistry, 1958, vol. 50, p. 1511
[2] Bulletin des Societes Chimiques Belges, 1952, vol. 61, p. 366,374
[3] Bulletin des Societes Chimiques Belges, 1957, vol. 66, p. 367,370
  • 21
  • [ 627-00-9 ]
  • [ 75-50-3 ]
  • [ 6249-56-5 ]
Reference: [1] Journal of Molecular Structure, 2001, vol. 563-564, p. 555 - 564
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