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[ CAS No. 306-08-1 ] {[proInfo.proName]}

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Chemical Structure| 306-08-1
Chemical Structure| 306-08-1
Structure of 306-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 306-08-1 ]

CAS No. :306-08-1 MDL No. :MFCD00004350
Formula : C9H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QRMZSPFSDQBLIX-UHFFFAOYSA-N
M.W : 182.17 Pubchem ID :1738
Synonyms :
Vanilacetic acid;HVA;Homovanillic acid, HVA, NSC 16682, Vanilacetic Acid;NSC 16682;Vanillacetic acid

Calculated chemistry of [ 306-08-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.5
TPSA : 66.76 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) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 8.7 mg/ml ; 0.0478 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 9.22 mg/ml ; 0.0506 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.41 mg/ml ; 0.0187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 306-08-1 ]

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

Application In Synthesis of [ 306-08-1 ]

* 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 [ 306-08-1 ]
  • Downstream synthetic route of [ 306-08-1 ]

[ 306-08-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 215872-63-2 ]
  • [ 1135-24-6 ]
  • [ 621-54-5 ]
  • [ 1135-23-5 ]
  • [ 331-39-5 ]
  • [ 102-32-9 ]
  • [ 306-08-1 ]
  • [ 1078-61-1 ]
  • [ 1081-71-6 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 8, p. 3356 - 3362
  • 2
  • [ 215872-63-2 ]
  • [ 1135-24-6 ]
  • [ 621-54-5 ]
  • [ 1135-23-5 ]
  • [ 331-39-5 ]
  • [ 102-32-9 ]
  • [ 306-08-1 ]
  • [ 1078-61-1 ]
  • [ 23028-17-3 ]
  • [ 2475-56-1 ]
  • [ 1081-71-6 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2009, vol. 57, # 8, p. 3356 - 3362
  • 3
  • [ 64-17-5 ]
  • [ 306-08-1 ]
  • [ 60563-13-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 22, p. 8092 - 8105
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 299 - 302
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 16, p. 5227 - 5231
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