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[ CAS No. 120-14-9 ] {[proInfo.proName]}

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Chemical Structure| 120-14-9
Chemical Structure| 120-14-9
Structure of 120-14-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 120-14-9 ]

CAS No. :120-14-9 MDL No. :
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :(OCH3)2C6H3CHO InChI Key :WJUFSDZVCOTFON-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :8419
Synonyms :
3,4-Dimethoxybenzaldehyde;VD;veratric aldehyde;4-O-methylvanillin;Vanillin methyl ether;NSC 8500;NSC 24521;Methylvanillin;Verapamil Related Compound E;VAld;VAD
Chemical Name :3,4-Dimethoxybenzaldehyde

Calculated chemistry of [ 120-14-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.81
TPSA : 35.53 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.57 mg/ml ; 0.0155 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 4.54 mg/ml ; 0.0273 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.424 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 120-14-9 ]

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

Application In Synthesis of [ 120-14-9 ]

* 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 [ 120-14-9 ]
  • Downstream synthetic route of [ 120-14-9 ]

[ 120-14-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 120-14-9 ]
  • [ 4790-08-3 ]
Reference: [1] Molecules, 2006, vol. 11, # 12, p. 968 - 977
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Reason: Stable Isotope

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