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[ CAS No. 556-08-1 ] {[proInfo.proName]}

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Chemical Structure| 556-08-1
Chemical Structure| 556-08-1
Structure of 556-08-1 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Jang, Mingyeong ; Lim, Taeho ; Park, Byoung Yong , et al. DOI: PubMed ID:

Abstract: In this study, we developed a metal-free and highly chemoselective method for the reduction of aromatic nitro compounds. This reduction was performed using tetrahydroxydiboron [B2(OH)4] as the reductant and 4,4'-bipyridine as the organocatalyst and could be completed within 5 min at room temperature. Under optimal conditions, nitroarenes with sensitive functional groups, such as vinyl, ethynyl, carbonyl, and halogen, were converted into the corresponding anilines with excellent selectivity while avoiding the undesirable reduction of the sensitive functional groups.

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Product Details of [ 556-08-1 ]

CAS No. :556-08-1 MDL No. :MFCD00002534
Formula : C9H9NO3 Boiling Point : -
Linear Structure Formula :HOOCC6H4NHC(O)CH3 InChI Key :QCXJEYYXVJIFCE-UHFFFAOYSA-N
M.W : 179.17 Pubchem ID :19266
Synonyms :
Chemical Name :4-Acetamidobenzoic acid

Calculated chemistry of [ 556-08-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.71
TPSA : 66.4 ?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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.16 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (Ali) : -2.3
Solubility : 0.888 mg/ml ; 0.00495 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.25 mg/ml ; 0.00697 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 556-08-1 ]

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 [ 556-08-1 ]

* 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.

  • Downstream synthetic route of [ 556-08-1 ]

[ 556-08-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 556-08-1 ]
  • [ 16375-88-5 ]
  • 2
  • [ 1026023-54-0 ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 71989-31-6 ]
  • [ 71989-33-8 ]
  • [ 71989-14-5 ]
  • [ 71989-18-9 ]
  • [ 556-08-1 ]
  • [ 71989-26-9 ]
  • [ 103213-32-7 ]
  • [ 71989-35-0 ]
  • [ 132388-59-1 ]
  • [ 109425-51-6 ]
  • [ 116821-47-7 ]
  • [ 198561-07-8 ]
  • [ 334918-39-7 ]
  • C128H218N50O36 [ No CAS ]
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