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[ CAS No. 42514-50-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42514-50-1
Chemical Structure| 42514-50-1
Chemical Structure| 42514-50-1
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Product Details of [ 42514-50-1 ]

CAS No. :42514-50-1 MDL No. :MFCD09032902
Formula : C5H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :PHRHXTTZZWUGNN-UHFFFAOYSA-N
M.W :103.16 Pubchem ID :641000
Synonyms :

Calculated chemistry of [ 42514-50-1 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.06
TPSA : 46.25 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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : -0.42
Log Po/w (WLOGP) : 0.11
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -0.19
Consensus Log Po/w : 0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.08
Solubility : 85.2 mg/ml ; 0.826 mol/l
Class : Very soluble
Log S (Ali) : -0.09
Solubility : 84.5 mg/ml ; 0.819 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.51
Solubility : 32.2 mg/ml ; 0.313 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 42514-50-1 ]

Signal Word:Warning Class:
Precautionary Statements:P411+P235-P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42514-50-1 ]

* 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 [ 42514-50-1 ]
  • Downstream synthetic route of [ 42514-50-1 ]

[ 42514-50-1 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 17945-55-0 ]
  • [ 42514-50-1 ]
YieldReaction ConditionsOperation in experiment
97% With hydrogen In ethanol at 20℃; for 6 h; Step 3
3-Amino-3-methyl-1-butanol
To a solution of 3-benzylamino-3-methyl-1-butanol (3.86 g, 20.0 mmol) in EtOH (80 mL) was added 10percent Pd-C (400 mg) and the mixture was stirred under H2 gas 5 kgf/cm2 at room temperature for 6 h.
The mixture was filtered, and the filtrate was concentrated in vacuo.
The distillation of the residue gave 3-amino-3-methyl-1-butanol as a colorless oil (2.00 g, 97percent).
1H-NMR (400 MHz, CDCl3) δ 1.21 (6H, s), 1.59 (2H, t, J=5.5 Hz), 2.63-2.76 (3H, br), 3.85 (2H, t, J=5.5 Hz).
Reference: [1] Patent: US2007/254866, 2007, A1, . Location in patent: Page/Page column 102
  • 2
  • [ 26939-09-3 ]
  • [ 42514-50-1 ]
YieldReaction ConditionsOperation in experiment
20% With sodium hydroxide In water at 80℃; for 18 h; 2,4,4-Trimethyl-5,6-dihydro-4H-[1,3]oxazine (25.2 g, 0.20 mol) was dissolved in 6 N NaOH (65 mL, 0.40 mol) and stirred at 80 °C for 18 h. The resulting mixture was cooled to 25 °C and extracted with CH2Cl2 (3 x 100 mL). The organic was dried (MgSO4) and concentrated to afford the desired material as a colorless oil (5.1 g, 20percent): 1H NMR (DMSO-d6) δ 3.55 (t, 2H, J = 7 Hz), 1.47 (t, 2H, J = 7 Hz), 1.03 (s, 6H).
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2001, vol. 44, # 4, p. 265 - 275
[2] Patent: US2003/232832, 2003, A1,
[3] Patent: US2004/242596, 2004, A1,
[4] Patent: WO2003/99286, 2003, A1, . Location in patent: Page 94
[5] Journal of Organic Chemistry USSR (English Translation), 1982, p. 157 - 159[6] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 1, p. 178 - 181
  • 3
  • [ 625-05-8 ]
  • [ 42514-50-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 23, p. 7380 - 7395
[2] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1983, vol. 38, # 9, p. 1146 - 1155
  • 4
  • [ 102222-61-7 ]
  • [ 42514-50-1 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 41, p. 4971 - 4974
  • 5
  • [ 766-15-4 ]
  • [ 42514-50-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2001, vol. 37, # 5, p. 574 - 575
[2] Russian Journal of General Chemistry, 2001, vol. 71, # 1, p. 126 - 127
[3] Russian Journal of General Chemistry, 2001, vol. 71, # 1, p. 126 - 127
  • 6
  • [ 105090-72-0 ]
  • [ 42514-50-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 1, p. 196 - 198
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 12, p. 3682 - 3685
  • 7
  • [ 6245-99-4 ]
  • [ 42514-50-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, p. 157 - 159[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 1, p. 178 - 181
[3] Tetrahedron Letters, 1985, vol. 26, # 41, p. 4971 - 4974
  • 8
  • [ 81548-18-7 ]
  • [ 42514-50-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, p. 157 - 159[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 1, p. 178 - 181
  • 9
  • [ 541-47-9 ]
  • [ 42514-50-1 ]
Reference: [1] Zeitschrift fuer Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1983, vol. 38, # 9, p. 1146 - 1155
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 12, p. 3682 - 3685
  • 10
  • [ 624-96-4 ]
  • [ 42514-50-1 ]
Reference: [1] Patent: US2393483, 1944, ,
  • 11
  • [ 766-15-4 ]
  • [ 75-86-5 ]
  • [ 42514-50-1 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2001, vol. 37, # 5, p. 574 - 575
  • 12
  • [ 37139-42-7 ]
  • [ 42514-50-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, p. 157 - 159[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 1, p. 178 - 181
  • 13
  • [ 624-96-4 ]
  • [ 7664-41-7 ]
  • [ 42514-50-1 ]
Reference: [1] Patent: US2393483, 1944, ,
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