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

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Chemical Structure| 1121-25-1
Chemical Structure| 1121-25-1
Structure of 1121-25-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1121-25-1 ]

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Product Details of [ 1121-25-1 ]

CAS No. :1121-25-1 MDL No. :MFCD00082538
Formula : C6H7NO Boiling Point : No data available
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 ]      Expand+

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 ?2

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:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
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.

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

[ 1121-25-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1121-25-1 ]
  • [ 161511-85-9 ]
  • 2-methyl-3-((1-t-Butoxycarbonyl-2-(S)-azetidinyl)methoxy)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% 29a. 2-methyl-3-((1-t-Butoxycarbonyl-2-(S)-azetidinyl)methoxy)pyridine An ice-cooled solution of 1-t-butoxycarbonyl-2-(S)-azetidinemethanol (from Example 7b, 0.623 g, 3.33 mmol) was allowed to react with 2-methyl-3-hydroxypyridine (0.399 g, 3.66 mmol) under the conditions of Example 2a to yield the title compound (0.511 g, 55%). MS (DCI/NH3) m/e: 279 (M+H)+. 1 H NMR (CDCl3, 300 MHz) δ: 8.10 (dd, J=4.4, 1.5 Hz, 1H), 7.15-7.06 (m, 2H), 4.54-4.53 (m, 1H), 4.35-4.34 (m, 1M), 4.07 (dd, J=10.3, 2.6 Hz, 1H), 3.96-3.88 (m, 2H), 2.51 (s, 3H), 2.42-2.31 (m, 2H), 1.40 (s, 9H).
55% 29a. 2-methyl-3-((1-t-Butoxycarbonyl-2-(S)-azetidinyl)methoxy)pyridine An ice-cooled solution of 1-t-butoxycarbonyl-2-(S)-azetidinemethanol (from Example 7b, 0.623 g, 3.33 mmol) was allowed to react with 2-methyl-3-hydroxypyridine (0.399 g, 3.66 mmol) under the conditions of Example 2a to yield the title compound (0.511 g, 55%). MS (DCI/NH3) m/e: 279 (M+H)+. 1 H NMR (CDCl3, 300 MHz) δ: 8.10 (dd, J=4.4, 1.5 Hz, 1H), 7.15-7.06 (m, 2H), 4.54-4.53 (m, 1H), 4.35-4.34 (m, 1H), 4.07 (dd, J=10.3, 2.6 Hz, 1H), 3.96-3.88 (m, 2H), 2.51 (s, 3H), 2.42-2.31 (m, 2H), 1.40 (s, 9H).
  • 2
  • [ 1121-25-1 ]
  • [ 161511-85-9 ]
  • [ 209328-58-5 ]
YieldReaction ConditionsOperation in experiment
36% 40a. 6-methyl-3-(N-t-Butoxycarbonyl-2-(S)-azetidinylmethoxy)pyridine An ice cooled solution of the compound from Example 7b (0.232 g, 1.24 mmol) was allowed to react with 3-hydroxy-2-methylpyridine (Aldrich, 0.142 g, 130 mmol) under the conditions of Example 2a, except that DEAD was replaced with di-t-butylazodicarbonate to yield the title compound (0.123 g, 36%) after purification on silica gel (ethyl acetate/hexane 2:1). MS (DCI/NH3) m/e: 279 (M+H)+. 1 H NMR (CDCl3,300 MHz) δ: 8.23-8.22 (d, J=2.6 Hz, 1H), 7.20 (dd, J=8.5, 3.0 Hz, 1H), 7.08 (d, J=8.5 Hz, 1H), 4.51-4.49 (m, 1H), 4.30-4.28 (m, 1H), 4.13 (dd, J=9.9,2.9 Hz, 1H), 3.89 (t, J=7.75 Hz, 2H), 2.51 (s, 3H), 2.37-2.28 (m, 2H), 1.41 (s, 9H).
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