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[ CAS No. 900019-52-5 ] {[proInfo.proName]}

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Chemical Structure| 900019-52-5
Chemical Structure| 900019-52-5
Structure of 900019-52-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 900019-52-5 ]

CAS No. :900019-52-5 MDL No. :MFCD07021337
Formula : C9H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJMQXQGSWCVNHQ-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :7084546
Synonyms :

Calculated chemistry of [ 900019-52-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.79
TPSA : 52.32 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.295 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.321 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.107 mg/ml ; 0.000437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 900019-52-5 ]

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

Application In Synthesis of [ 900019-52-5 ]

* 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 [ 900019-52-5 ]
  • Downstream synthetic route of [ 900019-52-5 ]

[ 900019-52-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 18595-14-7 ]
  • [ 900019-52-5 ]
YieldReaction ConditionsOperation in experiment
83% With N-Bromosuccinimide In dichloromethane at 20℃; for 3 h; A mixture of compound 1 (429 mg, 0.0026 mol) and NBS (0.7 g, 0.0039 mol) in DCM was stirred at r.t. for 3 h. The mixture was concentrated to a residue, which was purified by Prep-TLC to obtain compound 2 (522 mg, 83percent) as a light yellow solid
Reference: [1] Patent: US2014/128391, 2014, A1, . Location in patent: Paragraph 0599; 0600; 0601
  • 2
  • [ 900019-52-5 ]
  • [ 1427460-96-5 ]
YieldReaction ConditionsOperation in experiment
25% With acetic acid; sodium nitrite In water at 20℃; for 5 h; To a mixture of compound 2 (2.2 g, 9.1 mmol) in HOAc (40 ml) was added a solution of NaNO2 (6.27 g, 9.1 mmol) in H2O (9 ml) dropwise. The mixture was stirred at ambient temperature for five h. and then concentrated in vacuo. The resulting solid was triturated with ethyl acetate (40 ml) and filtered. The filtrate was concentrated to afford compound 3 (575 mg, 25percent)
Reference: [1] Patent: US2014/128391, 2014, A1, . Location in patent: Paragraph 0599; 0602; 0603
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