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[ CAS No. 7267-30-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 7267-30-3
Chemical Structure| 7267-30-3
Chemical Structure| 7267-30-3
Structure of 7267-30-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7267-30-3 ]

CAS No. :7267-30-3 MDL No. :MFCD11217478
Formula : C9H6N2OS Boiling Point : -
Linear Structure Formula :- InChI Key :NNVOWTIUIOZIKH-UHFFFAOYSA-N
M.W : 190.22 Pubchem ID :15370788
Synonyms :

Calculated chemistry of [ 7267-30-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.83
TPSA : 74.15 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.98
Solubility : 0.2 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0479 mg/ml ; 0.000252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.124 mg/ml ; 0.000652 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 7267-30-3 ]

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 [ 7267-30-3 ]

* 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 [ 7267-30-3 ]

[ 7267-30-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 7267-30-3 ]
  • [ 7267-31-4 ]
  • 2
  • [ 7267-29-0 ]
  • [ 7267-30-3 ]
  • 3
  • [4-Chloro-[1,2,3]dithiazol-(5Z)-ylidene]-(2-methoxy-phenyl)-amine [ No CAS ]
  • [ 7267-30-3 ]
  • 4
  • [ 90-04-0 ]
  • potassium-<2.5-dichloro benzoate> [ No CAS ]
  • [ 7267-30-3 ]
  • 5
  • [ 7267-30-3 ]
  • [ 7267-61-0 ]
  • 6
  • [ 3507-48-0 ]
  • [ 7267-30-3 ]
  • 7
  • [ 7267-28-9 ]
  • [ 7267-30-3 ]
  • 8
  • [ 5464-79-9 ]
  • [ 7267-30-3 ]
  • 9
  • [ 3622-39-7 ]
  • copper(l) cyanide [ No CAS ]
  • [ 7267-30-3 ]
YieldReaction ConditionsOperation in experiment
40% In N,N-dimethyl-formamide; at 200℃; for 0.5h;Microwave irradiation; A microwave vial was charged with copper(I) cyanide (89 mg, 0.99 mmol) and 7A (220 mg, 0.91 mmol) in DMF (0.45 mL). The mixture was heated to 200Cfor 30 mins in a microwave reactor. The resulting black solution was diluted with EtOAc ( 100 mL) and filtered, and the filtrated was washed with water and brine , then dried over Na2504. The residue was purified by flash chromatograpy to provide 7B (68 mg, 40 %). MS (ESI) m/z 191.0 (M+H).
  • 10
  • [ 925-90-6 ]
  • [ 7267-30-3 ]
  • 1-(4-methoxybenzo[d]thiazol-2-yl)cyclopropanamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
36% 7C was prepared from 7B following the general procedure for synthesis of cyclopropyl amines described above. To a solution of 7B (68.0 mg, 0.3 60 mmol) and Ti(OiPr)4 (115 pi, 0.393 mmol) in Et20 (1640 tl) was slowly added a 3M solution of EtMgBr in Et20 (262 pi, 0.786 mmol) at -50C under nitrogen. Themixture was then warmed up to rt for 1 hr. BF3.OEt2 (91.0 pi, 0.720 mmol) was then added slowly. The mixture was stirred at rt for 3 days. The reaction was quenched by dropwise additon of 10 mL of iN HC1. Additional ether was added to extract the aqueous layer. The organic layer was again washed with iN HC1. The combined aqueous layers were neutralized with 10% aq. NaOH to pH =12, then extracted with EtOAc. The solvent was removed from the latter extractgive 7C which was was used without further purification, (28.5 mg, 36 % yield). MS (ESI) m/z 221.0 (M+H).
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