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[ CAS No. 630-19-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 630-19-3
Chemical Structure| 630-19-3
Chemical Structure| 630-19-3
Structure of 630-19-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 630-19-3 ]

CAS No. :630-19-3 MDL No. :MFCD00006962
Formula : C5H10O Boiling Point : -
Linear Structure Formula :- InChI Key :FJJYHTVHBVXEEQ-UHFFFAOYSA-N
M.W :86.13 Pubchem ID :12417
Synonyms :

Calculated chemistry of [ 630-19-3 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.09
TPSA : 17.07 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.01
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 8.23 mg/ml ; 0.0955 mol/l
Class : Very soluble
Log S (Ali) : -1.08
Solubility : 7.13 mg/ml ; 0.0827 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 10.0 mg/ml ; 0.117 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 630-19-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241+P242+P243-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501 UN#:1989
Hazard Statements:H225-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 630-19-3 ]

* 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 [ 630-19-3 ]
  • Downstream synthetic route of [ 630-19-3 ]

[ 630-19-3 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 1310816-15-9 ]
  • [ 630-19-3 ]
  • [ 1120-90-7 ]
  • [ 1210053-16-9 ]
Reference: [1] Heterocycles, 2011, vol. 83, # 4, p. 837 - 847
  • 2
  • [ 1203646-03-0 ]
  • [ 630-19-3 ]
  • [ 612-61-3 ]
  • [ 1310816-16-0 ]
Reference: [1] Heterocycles, 2011, vol. 83, # 4, p. 837 - 847
  • 3
  • [ 630-19-3 ]
  • [ 69741-92-0 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1018 - 1024
  • 4
  • [ 630-19-3 ]
  • [ 3282-30-2 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 15, p. 3666 - 3669
[2] New Journal of Chemistry, 2017, vol. 41, # 3, p. 931 - 939
[3] Tetrahedron Letters, 2017, vol. 58, # 26, p. 2533 - 2536
  • 5
  • [ 131543-46-9 ]
  • [ 630-19-3 ]
  • [ 36947-69-0 ]
Reference: [1] Patent: US2011/52578, 2011, A1,
[2] Patent: US2013/210818, 2013, A1, . Location in patent: Paragraph 0332
[3] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 605 - 615
[4] Patent: WO2009/115572, 2009, A2, . Location in patent: Page/Page column 99
  • 6
  • [ 866-23-9 ]
  • [ 630-19-3 ]
  • [ 3167-63-3 ]
  • [ 32363-94-3 ]
Reference: [1] Recueil: Journal of the Royal Netherlands Chemical Society, 1980, vol. 99, # 6, p. 202 - 206
  • 7
  • [ 630-19-3 ]
  • [ 33105-81-6 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 16, p. 2459 - 2462
  • 8
  • [ 630-19-3 ]
  • [ 20859-02-3 ]
Reference: [1] Helvetica Chimica Acta, 1980, vol. 63, # 4, p. 824 - 831
[2] Journal of Organic Chemistry, 1989, vol. 54, # 5, p. 1055 - 1062
[3] Patent: CN104193629, 2016, B,
  • 9
  • [ 630-19-3 ]
  • [ 20859-02-3 ]
Reference: [1] Nature, 2009, vol. 461, # 7266, p. 968 - 970
  • 10
  • [ 630-19-3 ]
  • [ 754-10-9 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 3, p. 1158 - 1160
  • 11
  • [ 630-19-3 ]
  • [ 2041-37-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1993, # 1, p. 111 - 116
  • 12
  • [ 630-19-3 ]
  • [ 61501-04-0 ]
Reference: [1] Synthetic Communications, 1994, vol. 24, # 20, p. 2955 - 2972
  • 13
  • [ 106-47-8 ]
  • [ 630-19-3 ]
  • [ 65854-91-3 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 12,
  • 14
  • [ 455-14-1 ]
  • [ 630-19-3 ]
  • [ 25617-34-9 ]
Reference: [1] ACS Catalysis, 2016, vol. 6, # 12,
  • 15
  • [ 630-19-3 ]
  • [ 74181-34-3 ]
  • [ 81286-82-0 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 47, p. 5254 - 5258
  • 16
  • [ 3027-05-2 ]
  • [ 630-19-3 ]
  • [ 3060-50-2 ]
  • [ 119-61-9 ]
  • [ 57224-50-7 ]
  • [ 88319-43-1 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 41, p. 4612 - 4615
  • 17
  • [ 630-19-3 ]
  • [ 124655-17-0 ]
Reference: [1] Patent: US2013/66109, 2013, A1,
[2] Patent: US2013/66109, 2013, A1,
  • 18
  • [ 630-19-3 ]
  • [ 88319-43-1 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1994, # 17, p. 1915 - 1916
  • 19
  • [ 3027-05-2 ]
  • [ 630-19-3 ]
  • [ 3060-50-2 ]
  • [ 119-61-9 ]
  • [ 57224-50-7 ]
  • [ 88319-43-1 ]
Reference: [1] Tetrahedron Letters, 2016, vol. 57, # 41, p. 4612 - 4615
  • 20
  • [ 630-19-3 ]
  • [ 1214741-19-1 ]
Reference: [1] Patent: US2014/31549, 2014, A1,
[2] Organic Letters, 2018, vol. 20, # 6, p. 1509 - 1512
  • 21
  • [ 630-19-3 ]
  • [ 1214741-20-4 ]
Reference: [1] Patent: US2014/31549, 2014, A1,
  • 22
  • [ 630-19-3 ]
  • [ 1214741-21-5 ]
Reference: [1] Patent: US2014/31549, 2014, A1,
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