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[ CAS No. 21436-03-3 ] {[proInfo.proName]}

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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 21436-03-3
Chemical Structure| 21436-03-3
Chemical Structure| 21436-03-3
Structure of 21436-03-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21436-03-3 ]

CAS No. :21436-03-3 MDL No. :MFCD00062986
Formula : C6H14N2 Boiling Point : -
Linear Structure Formula :(NH2CH)2(C4H8) InChI Key :SSJXIUAHEKJCMH-WDSKDSINSA-N
M.W : 114.19 Pubchem ID :479307
Synonyms :
(1S,2S)-(+)-1,2-Diaminocyclohexane

Calculated chemistry of [ 21436-03-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.26
TPSA : 52.04 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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : -0.32
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.35
Solubility : 51.4 mg/ml ; 0.45 mol/l
Class : Very soluble
Log S (Ali) : -0.31
Solubility : 55.7 mg/ml ; 0.488 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.31
Solubility : 55.8 mg/ml ; 0.489 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 21436-03-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P261-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P312-P363-P370+P378-P403+P233-P403+P235-P405-P501 UN#:2735
Hazard Statements:H227-H303-H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21436-03-3 ]

* 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 [ 21436-03-3 ]
  • Downstream synthetic route of [ 21436-03-3 ]

[ 21436-03-3 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 329321-25-7 ]
  • [ 21436-03-3 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 51, p. 10079 - 10083
  • 2
  • [ 1121-22-8 ]
  • [ 20439-47-8 ]
  • [ 21436-03-3 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 18, p. 2763 - 2769
[2] Journal of the American Chemical Society, 2012, vol. 134, # 30, p. 12758 - 12773
[3] CrystEngComm, 2012, vol. 14, # 24, p. 8708 - 8713
[4] Tetrahedron Asymmetry, 2017, vol. 28, # 3, p. 454 - 459
  • 3
  • [ 1121-22-8 ]
  • [ 108-59-8 ]
  • [ 20439-47-8 ]
  • [ 21436-03-3 ]
  • [ 186144-56-9 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 18, p. 4045 - 4048
  • 4
  • [ 1121-22-8 ]
  • [ 21436-03-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2014, vol. 356, # 4, p. 818 - 830
[2] Zeitschrift fuer Anorganische und Allgemeine Chemie, 1937, vol. 233, p. 97,98
[3] Proceedings of the Koninklijke Nederlandse Akademie van Wetenschappen, Series B: Physical Sciences, 1937, vol. 40, p. 12[4] Zeitschrift fuer Anorganische und Allgemeine Chemie, 1937, vol. 233, p. 97,99
[5] Gazzetta Chimica Italiana, 1972, vol. 102, p. 855 - 892
[6] Synlett, 2016, vol. 27, # 1, p. 126 - 130
  • 5
  • [ 87-69-4 ]
  • [ 21436-03-3 ]
Reference: [1] Patent: US5399771, 1995, A,
  • 6
  • [ 329321-23-5 ]
  • [ 21436-03-3 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 51, p. 10079 - 10083
  • 7
  • [ 329321-22-4 ]
  • [ 21436-03-3 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 51, p. 10079 - 10083
  • 8
  • [ 1121-22-8 ]
  • [ 108-59-8 ]
  • [ 21436-03-3 ]
  • [ 186144-56-9 ]
Reference: [1] Chemical Communications, 1996, # 21, p. 2471 - 2472
  • 9
  • [ 1121-22-8 ]
  • [ 108-59-8 ]
  • [ 20439-47-8 ]
  • [ 21436-03-3 ]
  • [ 186144-56-9 ]
Reference: [1] Chemical Communications, 1996, # 21, p. 2471 - 2472
  • 10
  • [ 694-83-7 ]
  • [ 20439-47-8 ]
  • [ 21436-03-3 ]
Reference: [1] Tetrahedron Asymmetry, 2003, vol. 14, # 21, p. 3297 - 3300
  • 11
  • [ 492-99-9 ]
  • [ 21436-03-3 ]
Reference: [1] Zeitschrift fuer Anorganische und Allgemeine Chemie, 1937, vol. 233, p. 97,98
[2] Proceedings of the Koninklijke Nederlandse Akademie van Wetenschappen, Series B: Physical Sciences, 1937, vol. 40, p. 12[3] Zeitschrift fuer Anorganische und Allgemeine Chemie, 1937, vol. 233, p. 97,99
  • 12
  • [ 694-83-7 ]
  • [ 21436-03-3 ]
Reference: [1] Acta Chemica Scandinavica, 1996, vol. 50, # 10, p. 918 - 921
  • 13
  • [ 694-83-7 ]
  • [ 20439-47-8 ]
  • [ 1436-59-5 ]
  • [ 21436-03-3 ]
Reference: [1] Tetrahedron Asymmetry, 2008, vol. 19, # 13, p. 1600 - 1607
  • 14
  • [ 21436-03-3 ]
  • [ 61798-24-1 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 44, p. 13837 - 13866
[2] Helvetica Chimica Acta, 1988, vol. 71, p. 1999 - 2021
[3] Journal of the American Chemical Society, 1984, vol. 106, # 19, p. 5754 - 5756
  • 15
  • [ 37942-07-7 ]
  • [ 21436-03-3 ]
  • [ 135616-40-9 ]
Reference: [1] Patent: US6369223, 2002, B2, . Location in patent: Page column 56
  • 16
  • [ 24424-99-5 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 1, p. 99 - 103
[2] Journal of the American Chemical Society, 2011, vol. 133, # 37, p. 14704 - 14709
[3] Journal of the Chemical Society, Dalton Transactions, 2001, # 14, p. 2188 - 2198
[4] Letters in Organic Chemistry, 2010, vol. 7, # 1, p. 15 - 20
[5] Chemistry - A European Journal, 1997, vol. 3, # 6, p. 912 - 919
[6] European Journal of Organic Chemistry, 2015, vol. 2015, # 6, p. 1218 - 1225
[7] Tetrahedron Letters, 2000, vol. 41, # 49, p. 9607 - 9611
  • 17
  • [ 24424-99-5 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Letters in Drug Design and Discovery, 2014, vol. 11, # 6, p. 756 - 761
  • 18
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Patent: EP1270557, 2003, A1,
  • 19
  • [ 58632-95-4 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 4, p. 721 - 724
  • 20
  • [ 34619-03-9 ]
  • [ 21436-03-3 ]
  • [ 180683-64-1 ]
Reference: [1] Tetrahedron Asymmetry, 2014, vol. 25, # 15, p. 1091 - 1094
  • 21
  • [ 21436-03-3 ]
  • [ 317595-54-3 ]
Reference: [1] Patent: US2005/20645, 2005, A1,
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