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[ CAS No. 39989-39-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 39989-39-4
Chemical Structure| 39989-39-4
Chemical Structure| 39989-39-4
Structure of 39989-39-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39989-39-4 ]

CAS No. :39989-39-4 MDL No. :MFCD09030747
Formula : C10H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :PNNUXNXZDJVGSB-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :594375
Synonyms :

Calculated chemistry of [ 39989-39-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.24
TPSA : 22.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.266 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.763 mg/ml ; 0.00479 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0243 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 39989-39-4 ]

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

Application In Synthesis of [ 39989-39-4 ]

* 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 [ 39989-39-4 ]
  • Downstream synthetic route of [ 39989-39-4 ]

[ 39989-39-4 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 39989-39-4 ]
  • [ 7651-83-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 4, p. 905 - 910
[2] Patent: US5391743, 1995, A,
[3] Patent: US5629321, 1997, A,
  • 2
  • [ 39989-39-4 ]
  • [ 67-68-5 ]
  • [ 7651-83-4 ]
Reference: [1] Patent: US5763611, 1998, A,
  • 3
  • [ 591-31-1 ]
  • [ 22483-09-6 ]
  • [ 407-25-0 ]
  • [ 39989-39-4 ]
YieldReaction ConditionsOperation in experiment
84% With hydrogenchloride; ammonia; trifluoroborane diethyl ether In toluene 85a.
7-Methoxy-isoquinoline
Aminoacetaldehyde dimethyl acetal (81.9 mL) was added to a solution of 60.8 mL of 3-methoxy-benzaldehyde in 600 mL of toluene.
The mixture was refluxed for 5 h using a Dean-Stark trap and subsequently cooled to 5° C. In a nitrogene atmosphere trifluoroacetic acid anhydride (209 mL) and borontrifluoride etherate (185 mL) were added in succession at such a rate, that the internal temperature was kept below 10° C.
After stirring for 3 days at room temperature the the reaction mixture was poured on ice, 250 mL 2 N hydrochloric acid added and the organic layer extracted with 1 N hydrochloric acid.
The pH value of the combined aqueous extracts was adjusted to pH 9 by adding concentrated aqueous ammonia.
Extraction with ethyl acetate, followed by drying and removal of the solvent in vacuo gave 66.9 g (84percent) of the title compound as a light brownish oil. EI-MS: 159 (M+).
Reference: [1] Patent: US6194409, 2001, B1,
  • 4
  • [ 90908-99-9 ]
  • [ 39989-39-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 4, p. 905 - 910
  • 5
  • [ 645-36-3 ]
  • [ 591-31-1 ]
  • [ 39989-39-4 ]
Reference: [1] Patent: US6200978, 2001, B1,
  • 6
  • [ 591-31-1 ]
  • [ 39989-39-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1317 - 1324
[2] Journal of Organic Chemistry, 1983, vol. 48, # 19, p. 3344 - 3346
  • 7
  • [ 84900-37-8 ]
  • [ 39989-39-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 10, p. 3764 - 3769
  • 8
  • [ 39964-84-6 ]
  • [ 39989-39-4 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 9, p. 1617 - 1625
  • 9
  • [ 61190-04-3 ]
  • [ 39989-39-4 ]
Reference: [1] Heterocycles, 1980, vol. 14, # 8, p. 1151 - 1154
  • 10
  • [ 61190-11-2 ]
  • [ 39989-39-4 ]
Reference: [1] Heterocycles, 1980, vol. 14, # 8, p. 1151 - 1154
  • 11
  • [ 120347-56-0 ]
  • [ 39989-39-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1988, p. 1317 - 1324
  • 12
  • [ 13623-25-1 ]
  • [ 39989-39-4 ]
Reference: [1] Synthesis (Germany), 2018, vol. 50, # 24, p. 4963 - 4981
  • 13
  • [ 3469-09-8 ]
  • [ 39989-39-4 ]
Reference: [1] Synthesis (Germany), 2018, vol. 50, # 24, p. 4963 - 4981
  • 14
  • [ 3469-07-6 ]
  • [ 39989-39-4 ]
Reference: [1] Synthesis (Germany), 2018, vol. 50, # 24, p. 4963 - 4981
  • 15
  • [ 39964-88-0 ]
  • [ 39989-39-4 ]
  • [ 90806-58-9 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1987, # 2, p. 501 - 526
[2] Journal of Chemical Research, Miniprint, 1987, # 2, p. 501 - 526
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