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Chemistry
Organic Building Blocks
Aryls
2-Bromo-3-nitrobenzaldehyde
Chemistry
Organic Building Blocks
Aryls
Bromides Nitroes Aldehydes Benzene Compounds

[ CAS No. 90407-21-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 90407-21-9
Chemical Structure| 90407-21-9
Structure of 90407-21-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 90407-21-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90407-21-9 ]

SDS Specification
Alternatived Products of [ 90407-21-9 ]

Product Details of [ 90407-21-9 ]

CAS No. :90407-21-9 MDL No. :MFCD15527595
Formula : C7H4BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZAYPDOMLBUBLDN-UHFFFAOYSA-N
M.W : 230.02 Pubchem ID :13162408
Synonyms :

Calculated chemistry of [ 90407-21-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.35
TPSA : 62.89 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 1.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.458 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.33 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.597 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 90407-21-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 90407-21-9 ]

* 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 [ 90407-21-9 ]
  • Downstream synthetic route of [ 90407-21-9 ]

[ 90407-21-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 41085-43-2 ]
  • [ 90407-21-9 ]
YieldReaction ConditionsOperation in experiment
39%
Stage #1: at 0 - 20℃; for 4.5 h; 		Chromium (VI) oxide (1.86 g, 6.94 mmol, 2.7 eq) was dissolved in acetic anhydride (30 mL), and the mixture was stirred until the solid was completely dissolved. On the other hand, 2-bromo-3-nitrotoluene (1.5 g, 18.7 mmol, 1 eq) was suspended in acetic anhydride (12 mL). Then sulphuric acid was added dropwise to this solution at 0 °C. The chromium oxide solution was added dropwise during 1h 30 min at 0 °C. The reaction mixture was allowed to room temperature and stirred 3 h. The solution was neutralised carefully with ice water. The resulting solid 7 (0.63 g, 39percent) was filtered and used without further purification. 7: mp 92 °C; IR (KBr) υ 1697, 1539, 1519 cm-1; 1H NMR (DMSO-d6, 300 MHz) δ 14.24 (s, 1H), 8.26 (d, J = 7.8 Hz, 1H), 8.07 (d, J = 7.8 Hz, 1H), 7.79 (t, J = 8.1 Hz, 1H). Anal. Calcd. for C7H4BrNO3: C, 36.55; H, 1.75; Br, 34.74; N, 6.09. Found: C, 36.60; H, 1.74; Br, 34.81; N, 6.04.
Reference： [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 1, p. 1 - 10
  • 2
  • [ 90407-20-8 ]
  • [ 90407-21-9 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
[2] Tetrahedron, 2000, vol. 56, # 2, p. 165 - 173
  • 3
  • [ 6286-36-8 ]
  • [ 90407-21-9 ]
Reference： [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
  • 4
  • [ 573-54-6 ]
  • [ 90407-21-9 ]
Reference： [1] Tetrahedron, 2000, vol. 56, # 2, p. 165 - 173
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390

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