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[ CAS No. 84773-29-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84773-29-5
Chemical Structure| 84773-29-5
Chemical Structure| 84773-29-5
Structure of 84773-29-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84773-29-5 ]

CAS No. :84773-29-5 MDL No. :MFCD18431682
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :FJOOJFXCKIPSLU-JTQLQIEISA-N
M.W :165.23 Pubchem ID :10888274
Synonyms :

Calculated chemistry of [ 84773-29-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.79
TPSA : 32.26 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 1.56
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 4.03 mg/ml ; 0.0244 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 8.53 mg/ml ; 0.0516 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.128 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 84773-29-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3259
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 84773-29-5 ]

* 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 [ 84773-29-5 ]
  • Downstream synthetic route of [ 84773-29-5 ]

[ 84773-29-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 2566-30-5 ]
  • [ 84773-29-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 20, p. 7023 - 7029
[2] Patent: WO2009/52970, 2009, A2, . Location in patent: Page/Page column 72
[3] Patent: WO2010/121719, 2010, A1, . Location in patent: Page/Page column 26
[4] Patent: WO2012/52409, 2012, A1, . Location in patent: Page/Page column 38
[5] Patent: EP2450332, 2012, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 13200-85-6 ]
  • [ 84773-29-5 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 18, p. 5503 - 5514
[2] Journal of Organic Chemistry, 1993, vol. 58, # 13, p. 3568 - 3571
[3] Journal of the American Chemical Society, 1983, vol. 105, # 6, p. 1586 - 1590
[4] Doklady Chemistry, 1985, vol. 283, p. 257 - 259[5] Dokl. Akad. Nauk SSSR Ser. Khim., 1985, vol. 283, # 5, p. 1206 - 1208
  • 3
  • [ 264128-49-6 ]
  • [ 84773-29-5 ]
YieldReaction ConditionsOperation in experiment
77% With trifluoroacetic acid In dichloromethane for 4 - 7 h; M: Deprotection of acid labile protecting group (Version 1)A solution of 5 mmol starting material in wet trifluoro acetic acid-dichloromethane mixture (1: 1) was stirred for 4-7 hours. The reaction mixture is evaporated. The residue is solved in dichloromethane and the solution is evaporated again. The last step is repeated three times. The residue is purified by column chromatography (dichloromethane - pentane gradient, amino phase).; b) Synthesis of (S)-2-Methylamino-3-phenyl-propan-l-ol (Ib)Compound Ia is deproteted according to general procedure M to obtain compound Ib in 77percent yield (630mg, 3.8 mmol).MS-ESI: 166 (M+ +1, 100). Elementary analysis:Calculated: C 72.69percent H 9.15percent N 8.48percent Determined: C 72.66percent H 9.13percent N 8.47percent
Reference: [1] Patent: WO2009/52970, 2009, A2, . Location in patent: Page/Page column 68; 71
  • 4
  • [ 2311-21-9 ]
  • [ 84773-29-5 ]
Reference: [1] Journal of Organometallic Chemistry, 1986, vol. 317, p. 93 - 104
  • 5
  • [ 41844-71-7 ]
  • [ 84773-29-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 22, p. 4206 - 4213
  • 6
  • [ 63-91-2 ]
  • [ 84773-29-5 ]
Reference: [1] Journal of the American Chemical Society, 1983, vol. 105, # 6, p. 1586 - 1590
  • 7
  • [ 63-91-2 ]
  • [ 84773-29-5 ]
Reference: [1] Journal of Organometallic Chemistry, 1986, vol. 317, p. 93 - 104
[2] Tetrahedron, 1994, vol. 50, # 18, p. 5503 - 5514
  • 8
  • [ 7524-50-7 ]
  • [ 84773-29-5 ]
Reference: [1] Journal of Organometallic Chemistry, 1986, vol. 317, p. 93 - 104
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