Home Cart 0 Sign in  
X

[ CAS No. 1018450-37-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1018450-37-7
Chemical Structure| 1018450-37-7
Chemical Structure| 1018450-37-7
Structure of 1018450-37-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1018450-37-7 ]

Related Doc. of [ 1018450-37-7 ]

Alternatived Products of [ 1018450-37-7 ]

Product Details of [ 1018450-37-7 ]

CAS No. :1018450-37-7 MDL No. :MFCD18250658
Formula : C6H4ClFIN Boiling Point : -
Linear Structure Formula :- InChI Key :PHRXRQKTLQGGHD-UHFFFAOYSA-N
M.W : 271.46 Pubchem ID :58475131
Synonyms :

Calculated chemistry of [ 1018450-37-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 26.02 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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 2.62
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 3.41
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0655 mg/ml ; 0.000241 mol/l
Class : Soluble
Log S (Ali) : -2.82
Solubility : 0.414 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0355 mg/ml ; 0.000131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 1018450-37-7 ]

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 [ 1018450-37-7 ]

* 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 [ 1018450-37-7 ]
  • Downstream synthetic route of [ 1018450-37-7 ]

[ 1018450-37-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1018450-35-5 ]
  • [ 1018450-37-7 ]
YieldReaction ConditionsOperation in experiment
93% at 5 - 55℃; for 2 h; Compound 104[00325]; Compound 103 (1 10.0g, 0.296mol) was added to a 3L four-neck round bottom flask equipped with overhead stirrer, reflux condenser, water bath, 250ml addition funnel, an internal temperature probe and an argon inlet. Ethanol (900ml) was charged to the flask and cooled to 50C. Hydrochloric acid (37percent, 145.9ml) was added dropwise keeping the internal temperature below 150C.[00326] The mixture was warmed to 50-550C for 2h after which time analysis by HPLC method Test 20 (MeOH) indicated complete conversion of starting material (Rt 6.73min) to one product (Rt 5.44min). The reaction was cooled to 50C and a solution of NaOH (80.0g in 1000ml water prepared, 865ml added) was added gradually keeping the temperature below 150C, monitoring the pH until neutral. The mixture was transferred to a one-neck flask and stored at 40C for 15h.[00327] A total of 970ml of distillate was removed by concentration in vacuo at 350C to give a colorless solution with precipitated solids. The slurry was allowed to cool to 40C for Ih after which time the solid was filtered under vacuum and washed with 40C ethanol:water 1 :4 (200ml). After drying at 350C under vacuum for 72h, impure Compound 104 (80g, 99percent yield, 95percent purity at 254nm) was obtained. <n="116"/>[00328] The solid was dissolved in hot (6O0C) ethanol (450ml) and filtered whilst hot to remove the fine insoluble material. The filtrate obtained was concentrated at 350C under vacuum to 175ml at which point water (70ml) was added dropwise to the mixture over 3-4h, which was then cooled slowly to 40C and stirred for a further 0.5h. Filtration under vacuum, washing with 40C ethanol:water 3:2 (100ml) and drying under vacuum at 350C gave Compound 104 as orange needles (70.5g, 88percent yield, 98percent purity (at) 272nm). A second crop of material was obtained from the mother liquor as a pale yellow solid (4.6g, 5percent, 98percent purity at 272nm). Combined yield = 93percent. Compound 104: C6H4ClFIN 271.45gmor'. HPLC analysis (Test 20, MeCN): R1 5.44min; 98percent purity (at) 272nm. m.p.: 80.5-810C. ESI +ve: m/z 271.9 [M+H]+ 65percent; 312.9 [M+MeCN+H]+ 100percent. 1H NMR δH (400 MHz, d6-DMSO): 5.69 (2H, s, 2 x N-H), 6.55 (IH, d, Ar-H), 7.18 (1Η, t, Ar-H). 13C NMR δc (100 MHz, d6-DMSO): 70.97, 71.24 (C-I), 104.03, 104.25 (C-Cl), 110.14, 110.17 (C-H), 129.90 (C-H), 150.09, 150.14 (C-N), 155.45, 157.82 (C-F). 19F NMR δF (376 MHz, d6- DMSO): -91.60 (IF, d)
Reference: [1] Patent: WO2008/42240, 2008, A2, . Location in patent: Page/Page column 112; 114-115
[2] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1248 - 1253
[3] Patent: WO2017/48612, 2017, A1, . Location in patent: Page/Page column 37; 38
  • 2
  • [ 869299-68-3 ]
  • [ 1018450-37-7 ]
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1248 - 1253
[2] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1248 - 1253
[3] Patent: WO2017/48612, 2017, A1,
  • 3
  • [ 367-22-6 ]
  • [ 1018450-37-7 ]
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1248 - 1253
[2] Organic Process Research and Development, 2010, vol. 14, # 5, p. 1248 - 1253
[3] Patent: WO2017/48612, 2017, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1018450-37-7 ]

Fluorinated Building Blocks

Chemical Structure| 1094759-93-9

[ 1094759-93-9 ]

4-Chloro-5-fluoro-2-iodoaniline

Similarity: 0.89

Chemical Structure| 216393-67-8

[ 216393-67-8 ]

4-Chloro-2-fluoro-6-iodoaniline

Similarity: 0.88

Chemical Structure| 122455-37-2

[ 122455-37-2 ]

3-Fluoro-2-iodoaniline hydrochloride

Similarity: 0.82

Chemical Structure| 706752-99-0

[ 706752-99-0 ]

3-Fluoro-2-iodoaniline

Similarity: 0.80

Chemical Structure| 72373-82-1

[ 72373-82-1 ]

1-Chloro-2-fluoro-3-iodobenzene

Similarity: 0.75

Aryls

Chemical Structure| 1094759-93-9

[ 1094759-93-9 ]

4-Chloro-5-fluoro-2-iodoaniline

Similarity: 0.89

Chemical Structure| 216393-67-8

[ 216393-67-8 ]

4-Chloro-2-fluoro-6-iodoaniline

Similarity: 0.88

Chemical Structure| 122455-37-2

[ 122455-37-2 ]

3-Fluoro-2-iodoaniline hydrochloride

Similarity: 0.82

Chemical Structure| 706752-99-0

[ 706752-99-0 ]

3-Fluoro-2-iodoaniline

Similarity: 0.80

Chemical Structure| 72373-82-1

[ 72373-82-1 ]

1-Chloro-2-fluoro-3-iodobenzene

Similarity: 0.75

Chlorides

Chemical Structure| 1094759-93-9

[ 1094759-93-9 ]

4-Chloro-5-fluoro-2-iodoaniline

Similarity: 0.89

Chemical Structure| 216393-67-8

[ 216393-67-8 ]

4-Chloro-2-fluoro-6-iodoaniline

Similarity: 0.88

Chemical Structure| 72373-82-1

[ 72373-82-1 ]

1-Chloro-2-fluoro-3-iodobenzene

Similarity: 0.75

Chemical Structure| 367-22-6

[ 367-22-6 ]

4-Chloro-3-fluoroaniline

Similarity: 0.73

Chemical Structure| 6828-35-9

[ 6828-35-9 ]

5-Chloro-2-iodoaniline

Similarity: 0.72

Amines

Chemical Structure| 1094759-93-9

[ 1094759-93-9 ]

4-Chloro-5-fluoro-2-iodoaniline

Similarity: 0.89

Chemical Structure| 216393-67-8

[ 216393-67-8 ]

4-Chloro-2-fluoro-6-iodoaniline

Similarity: 0.88

Chemical Structure| 122455-37-2

[ 122455-37-2 ]

3-Fluoro-2-iodoaniline hydrochloride

Similarity: 0.82

Chemical Structure| 706752-99-0

[ 706752-99-0 ]

3-Fluoro-2-iodoaniline

Similarity: 0.80

Chemical Structure| 255724-71-1

[ 255724-71-1 ]

5-Fluoro-2-iodoaniline

Similarity: 0.75