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[ CAS No. 102-92-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 102-92-1
Chemical Structure| 102-92-1
Structure of 102-92-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 102-92-1 ]

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Product Details of [ 102-92-1 ]

CAS No. :102-92-1 MDL No. :MFCD00000732
Formula : C9H7ClO Boiling Point : -
Linear Structure Formula :C6H5CHCHC(O)Cl InChI Key :WOGITNXCNOTRLK-VOTSOKGWSA-N
M.W : 166.60 Pubchem ID :5354261
Synonyms :
Chemical Name :3-Phenyl-2-propenoyl chloride

Calculated chemistry of [ 102-92-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.34
TPSA : 17.07 ?2

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) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.11
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.53

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.131 mg/ml ; 0.000787 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.122 mg/ml ; 0.00073 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.151 mg/ml ; 0.000904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 102-92-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 102-92-1 ]

* 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 [ 102-92-1 ]

[ 102-92-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1197-10-0 ]
  • [ 102-92-1 ]
  • 6-carboxy-2-pyridylmethyl cinnamate [ No CAS ]
  • 2
  • [ 2346-00-1 ]
  • [ 102-92-1 ]
  • (E)-1-(2-Methylene-thiazolidin-3-yl)-3-phenyl-propenone [ No CAS ]
  • 3
  • [ 443-86-7 ]
  • [ 102-92-1 ]
  • [ 944407-13-0 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydrogencarbonate; In water; ethyl acetate; at 0℃; Examples 12 and 13 2-({4-[(6,7-Dihydro[l,4]dioxino[2,3-c]pyridazin-3- yImethyI)amino]-l-piperidinyl}methyl)-9-fluoro-l,2-dihydro-4H-pyrrolo[3,2,l- i/]quinoIin-4-one hydrochloride, Enantiomers 1 and 2 <n="41"/>(a) (2SJS)- 1 , 1 -Dimethylethyl { 1 -[(9-fluoro-4-oxo- 1 ,2-dihydro-4H-pyrrolo[3,2, 1 - ij]quinolin-2-yl)methyl]-4-piperidinyl}carbamateMethod A(1) (2E)-N-(3-Fluoro-2-methylphenyl)-3-phenyl-2-propenamide; A solution of cinnamyl chloride (100 g, 610 mmol) in ethyl acetate (400 ml) was added to a vigorously-stirred mixture of <strong>[443-86-7]3-fluoro-2-methylaniline</strong> (75 g, 400 mmol), saturated aqueous sodium bicarbonate (850 ml), ice (ca 100 g) and ethyl acetate (400 ml). After 1 hour the mixture was concentrated on a rotary evaporator (removing most of the ethyl acetate) and filtered, washing with water. The resulting white solid was dried in vacuo (-160 g, 100percent).MS (+ve ion electrospray) m/z 256 (MH+).
100% With sodium hydrogencarbonate; In water; ethyl acetate; for 0.283333h; (a) (2E)-N-(3-Fluoro-2-methylphenyl)-3-phenyl-2-propenamideA solution of cinnamyl chloride (100 g, 610 mmol) in ethyl acetate (400 ml) was added to a vigorously-stirred mixture of <strong>[443-86-7]3-fluoro-2-methylaniline</strong> (75 g, 600 mmol), saturated aqueous sodium bicarbonate (850 ml), ice (ca 100 g) and ethyl acetate (400 ml) over 2 min. After 0.25 hour the mixture was filtered, washing with water, more solids coming out of the filtrate and so refiltered. The resulting solid was dried in vacuo (160 g, 100percent).MS (+ve ion electrospray) m/z 256 (MH+).
  • 4
  • [ 7499-66-3 ]
  • [ 102-92-1 ]
  • 6-bromo-β-naphthylcinnamide [ No CAS ]
  • 5
  • [ 443-86-7 ]
  • [ 102-92-1 ]
  • [ 944407-13-0 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydrogencarbonate; In water; ethyl acetate; at 0℃; for 0.25h; A solution of cinnamyl chloride (100 g, 610 mmol) in ethyl acetate (400 ml) was added to a vigorously-stirred mixture of <strong>[443-86-7]3-fluoro-2-methylaniline</strong> (75 g, 600 mmol), saturated aqueous sodium bicarbonate (850 ml), ice (ca 100 g) and ethyl acetate (400 ml) over 2 min. After 0.25 hour the mixture was filtered, washing with water, more solids coming out of the filtrate and so refltered. The resulting solid was dried in vacuo (-160 g, 100percent). MS (+ve ion electrospray) m/z 256 (MH+).
  • 6
  • [ 102-92-1 ]
  • [ 7149-75-9 ]
  • [ 1161429-02-2 ]
YieldReaction ConditionsOperation in experiment
99% With pyridine; In dichloromethane; at 0 - 20℃; for 2h; To <strong>[7149-75-9]4-chloro-3-methylaniline</strong> (3.33 g, 19.98 mmole) in dichloromethane (100 mL) and pyridine (20 mL) was added cinnamoyl chloride (2.83 g, 19.98 mmole) at 00C. The mixture was stirred at room temperature for 2 h. Solvent and pyridine were removed by rotary evaporator under reduced pressure. The residue was diluted with ethyl acetate and washed IN HCl (2 x 100 mL), water (2 x 100 mL), sodium bicarbonate solution (2 x 10OmL) and dried over sodium sulfate. After removing solvent a white solid was recovered (5.38 g, 99percent yield). The product was used for the next step without further purification. 1H NMR (400 MHz, DMSOd6): delta 7.76-7.24 (m, 10H), 6.58(d, IH), 2.55 (s, 3H); MS (ESI) m/z: Calculated for C16H14ClNO: 271.1; found: 272 (M+H)+.
99% With pyridine; In dichloromethane; at 20℃; for 2h; N-(4-Chloro-3-methylphenyl)cinnamamide To <strong>[7149-75-9]4-chloro-3-methylaniline</strong> (3.33 g, 19.98 mmole) in dichloromethane (100 mL) and pyridine (20 mL) was added cinnamoyl chloride (2.83 g, 19.98 mmole) at 0° C. The mixture was stirred at room temperature for 2 h. Solvent and pyridine were removed by rotary evaporator under reduced pressure. The residue was diluted with ethyl acetate and washed 1N HCl (2*100 mL), water (2*100 mL), sodium bicarbonate solution (2*100 mL) and dried over sodium sulfate. After removing solvent a white solid was recovered (5.38 g, 99percent yield). The product was used for the next step without further purification. 1H NMR (400 MHz, DMSO-d6): delta 7.76-7.24 (m, 10H), 6.58 (d, 1H), 2.55 (s, 3H); MS (ESI) m/z: Calculated for C16H14ClNO: 271.1. found: 272 (M+H)+.
  • 7
  • [ 5417-17-4 ]
  • [ 102-92-1 ]
  • S-(6-formyl-2,3-dimethoxyphenyl) (E)-3-phenylprop-2-enethioate [ No CAS ]
  • 8
  • [ 443-86-7 ]
  • [ 102-92-1 ]
  • [ 944407-14-1 ]
  • 9
  • [ 443-86-7 ]
  • [ 102-92-1 ]
  • N-(3-fluoro-2-methylphenyl)cinnamamide [ No CAS ]
  • 10
  • [ 102-92-1 ]
  • [ 2986-17-6 ]
  • N-cinnamoyl-N,N′-diisopropylthiourea [ No CAS ]
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