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[ CAS No. 1121-25-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1121-25-1
Chemical Structure| 1121-25-1
Structure of 1121-25-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1121-25-1 ]

CAS No. :1121-25-1 MDL No. :MFCD00082538
Formula : C6H7NO Boiling Point : -
Linear Structure Formula :C5H3N(CH3)OH InChI Key :AQSRRZGQRFFFGS-UHFFFAOYSA-N
M.W : 109.13 Pubchem ID :70719
Synonyms :
Chemical Name :2-Methylpyridin-3-ol

Calculated chemistry of [ 1121-25-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.23
TPSA : 33.12 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.38
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 2.51 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (Ali) : -1.18
Solubility : 7.2 mg/ml ; 0.066 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 1.84 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 1121-25-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1121-25-1 ]

* 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 [ 1121-25-1 ]
  • Downstream synthetic route of [ 1121-25-1 ]

[ 1121-25-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 4134-97-8 ]
  • [ 56-40-6 ]
  • [ 1192-79-6 ]
  • [ 1121-78-4 ]
  • [ 1121-25-1 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983, vol. 37, # 10, p. 879 - 890
  • 2
  • [ 4205-23-6 ]
  • [ 56-40-6 ]
  • [ 1192-79-6 ]
  • [ 1121-78-4 ]
  • [ 1121-25-1 ]
  • [ 1072-83-9 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983, vol. 37, # 10, p. 879 - 890
  • 3
  • [ 4429-05-4 ]
  • [ 56-40-6 ]
  • [ 1192-79-6 ]
  • [ 1121-78-4 ]
  • [ 1121-25-1 ]
  • [ 1072-83-9 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983, vol. 37, # 10, p. 879 - 890
  • 4
  • [ 1121-25-1 ]
  • [ 1849-55-4 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 758,761
  • 5
  • [ 1121-25-1 ]
  • [ 874-24-8 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 758,761
  • 6
  • [ 1121-25-1 ]
  • [ 118399-86-3 ]
YieldReaction ConditionsOperation in experiment
20%
Stage #1: With sodium hydroxide; bromine In water for 24 h;
Stage #2: With hydrogenchloride In water for 18 h;
Preparation 26; 6-Bromo-2-methvl-pvridin-3-ol; A solution of bromine (24.9g, 0. 47mol) in 0.5M sodium hydroxide solution (175mL). was added dropwise to an ice cooled solution of 2-methyl-3-pyridinol (11. 4g, 0. 104mol) in 0.5M sodium hydroxide solution (175mL). After standing for 24 hours, the solution was acidified to pH7 with concentrated hydrochloric acid and the mixture was stirred for 18 hours. The reaction mixture was then filtered off and the residue was stirred in dichloromethane for 1 hour. The precipitate that formed was filtered off to give the title product as a solid in 20percent yield (3.83g). 'H NMR (DMSO-D6, 400MHz) zu : 2.15 (s, 3H), 7.15 (d, 1H), 7.20 (d, 1H), 10.1 (s, 1H) MS APCI+ m/z 188 [MH] +
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 6, p. 1721 - 1724
[2] Patent: WO2005/82866, 2005, A2, . Location in patent: Page/Page column 66
[3] Synlett, 2003, # 11, p. 1678 - 1682
[4] Synlett, 2003, # 11, p. 1678 - 1682
[5] Patent: WO2012/112743, 2012, A1,
[6] Patent: WO2012/125613, 2012, A1,
[7] Patent: US2012/196869, 2012, A1,
[8] Patent: WO2013/109521, 2013, A1,
[9] Patent: WO2015/75023, 2015, A1,
[10] Patent: US2016/157489, 2016, A1,
[11] Patent: CN105492432, 2016, A,
[12] Patent: WO2016/177690, 2016, A1,
  • 7
  • [ 1121-25-1 ]
  • [ 118399-86-3 ]
  • [ 188923-75-3 ]
Reference: [1] Synlett, 2003, # 11, p. 1678 - 1682
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