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[ CAS No. 1197-10-0 ] {[proInfo.proName]}

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Chemical Structure| 1197-10-0
Chemical Structure| 1197-10-0
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Product Details of [ 1197-10-0 ]

CAS No. :1197-10-0 MDL No. :MFCD09032021
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SWQMSUWYOLDNBU-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :11789404
Synonyms :

Calculated chemistry of [ 1197-10-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.32
TPSA : 70.42 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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.55
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : -1.63
Log Po/w (SILICOS-IT) : 0.56
Consensus Log Po/w : -0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.97
Solubility : 16.3 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 20.0 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 9.4 mg/ml ; 0.0614 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1197-10-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1197-10-0 ]

* 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 [ 1197-10-0 ]
  • Downstream synthetic route of [ 1197-10-0 ]

[ 1197-10-0 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 41337-81-9 ]
  • [ 1197-10-0 ]
YieldReaction ConditionsOperation in experiment
89%
Stage #1: With sodium hydroxide In methanol; water at 20℃; for 1 h;
Stage #2: With hydrogenchloride In methanol; water
6-Hydroxymethyl-pyridine-2-carboxylic acid ethylester (200 mg, 1.1 mmol) (J. Amer. Chem. Soc, 1982, 104,2251-2257) was dissolved in methanol (1 ml). Thereafter, therein 2N NAOH aqueous solution (1 ml) was slowly added dropwise, and the reaction mixture was stirred at room temperature for 1 hour. The reaction mixture was acidified (pH=3) with 2N HC1. Solvent was concentrated under reduced pressure, then, dissolved in methanol and filtered. The filtrate was concentrated under reduced pressure to give 150 mg (yield: 89percent, white solid) of the target compound. 1H NMR (400MHZ, CD30D) : 55. 05 (s, 2H), 8.34 (d, J=8. OHZ, 1H), 8.47 (d, J=8. OHZ, 1H) 8.73 (d, J=8. OHz, 1H)
Reference: [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1994, vol. 49, # 8, p. 1127 - 1136
[2] Patent: WO2004/113281, 2004, A1, . Location in patent: Page 57
[3] Journal of the American Chemical Society, 1982, vol. 104, # 8, p. 2251 - 2257
  • 2
  • [ 39977-44-1 ]
  • [ 1197-10-0 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 45, p. 15346 - 15357
[2] European Journal of Medicinal Chemistry, 2016, vol. 115, p. 311 - 325
[3] Journal of Medicinal Chemistry, 2006, vol. 49, # 8, p. 2628 - 2639
  • 3
  • [ 39621-11-9 ]
  • [ 1197-10-0 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2013, vol. 9, p. 602 - 607
  • 4
  • [ 499-83-2 ]
  • [ 1197-10-0 ]
Reference: [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1994, vol. 49, # 8, p. 1127 - 1136
[2] Journal of the American Chemical Society, 1982, vol. 104, # 8, p. 2251 - 2257
[3] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 5061 - 5074
  • 5
  • [ 3739-94-4 ]
  • [ 1197-10-0 ]
Reference: [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1994, vol. 49, # 8, p. 1127 - 1136
[2] Journal of the American Chemical Society, 1982, vol. 104, # 8, p. 2251 - 2257
  • 6
  • [ 15658-60-3 ]
  • [ 1197-10-0 ]
Reference: [1] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 1994, vol. 49, # 8, p. 1127 - 1136
[2] Journal of the American Chemical Society, 1982, vol. 104, # 8, p. 2251 - 2257
  • 7
  • [ 41570-99-4 ]
  • [ 1197-10-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 6, p. 1493 - 1496
  • 8
  • [ 21855-16-3 ]
  • [ 1197-10-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 5061 - 5074
  • 9
  • [ 5453-67-8 ]
  • [ 1197-10-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 8, p. 2628 - 2639
[2] Chemistry - A European Journal, 2013, vol. 19, # 45, p. 15346 - 15357
  • 10
  • [ 116212-79-4 ]
  • [ 1197-10-0 ]
  • [ 55065-02-6 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, p. 8157 - 8163
  • 11
  • [ 41337-76-2 ]
  • [ 1197-10-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 6, p. 1493 - 1496
  • 12
  • [ 108-48-5 ]
  • [ 1197-10-0 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 584,587
[2] Chemische Berichte, 1953, vol. 86, p. 584,587
[3] Chemische Berichte, 1953, vol. 86, p. 584,587
  • 13
  • [ 5431-44-7 ]
  • [ 1197-10-0 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 584,587
  • 14
  • [ 1122-72-1 ]
  • [ 1197-10-0 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 584,587
  • 15
  • [ 1197-10-0 ]
  • [ 39977-44-1 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 584,587
  • 16
  • [ 1197-10-0 ]
  • [ 135450-23-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 15, p. 5061 - 5074
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