Home Cart 0 Sign in  

[ CAS No. 314771-88-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 314771-88-5
Chemical Structure| 314771-88-5
Structure of 314771-88-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 314771-88-5 ]

Related Doc. of [ 314771-88-5 ]

Alternatived Products of [ 314771-88-5 ]

Product Details of [ 314771-88-5 ]

CAS No. :314771-88-5 MDL No. :MFCD18642924
Formula : C18H14ClFN4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UXAZURVGMXJLSO-NSHDSACASA-N
M.W : 404.78 Pubchem ID :54376755
Synonyms :

Calculated chemistry of [ 314771-88-5 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.22
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 102.76
TPSA : 102.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 4.66
Log Po/w (MLOGP) : 3.18
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 3.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.96
Solubility : 0.00448 mg/ml ; 0.0000111 mol/l
Class : Moderately soluble
Log S (Ali) : -5.84
Solubility : 0.000591 mg/ml ; 0.00000146 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.45
Solubility : 0.000144 mg/ml ; 0.000000356 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.5

Safety of [ 314771-88-5 ]

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

Application In Synthesis of [ 314771-88-5 ]

* 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.

  • Downstream synthetic route of [ 314771-88-5 ]

[ 314771-88-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 314771-88-5 ]
  • [ 850140-73-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: acetic acid; iron / tetrahydrofuran; water / 3 h / 25 - 30 °C 1.2: 1.5 h / 0 - 5 °C 2.1: hydrogenchloride / ethyl acetate / 0.25 h / 25 - 65 °C 2.2: 3 h / 55 - 60 °C 3.1: water; ethanol / 3 h / 0 - 5 °C / Inert atmosphere
Same Skeleton Products
Historical Records

Pharmaceutical Intermediates of
[ 314771-88-5 ]

Afatinib Intermediates

Chemical Structure| 3095-95-2

[ 3095-95-2 ]

2-(Diethoxyphosphoryl)acetic acid

Chemical Structure| 536-25-4

[ 536-25-4 ]

Methyl 3-amino-4-hydroxybenzoate

Chemical Structure| 162012-67-1

[ 162012-67-1 ]

N-(3-Chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Chemical Structure| 767-00-0

[ 767-00-0 ]

4-Hydroxybenzonitrile

Related Functional Groups of
[ 314771-88-5 ]

Fluorinated Building Blocks

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 179552-75-1

[ 179552-75-1 ]

N4-(3-Chloro-4-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

Similarity: 0.83

Aryls

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 179552-75-1

[ 179552-75-1 ]

N4-(3-Chloro-4-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

Similarity: 0.83

Chlorides

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 179552-75-1

[ 179552-75-1 ]

N4-(3-Chloro-4-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

Similarity: 0.83

Ethers

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 179552-75-1

[ 179552-75-1 ]

N4-(3-Chloro-4-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

Similarity: 0.83

Amines

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 179552-75-1

[ 179552-75-1 ]

N4-(3-Chloro-4-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

Similarity: 0.83

Nitroes

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 179552-73-9

[ 179552-73-9 ]

7-Chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine

Similarity: 0.76

Chemical Structure| 1421372-94-2

[ 1421372-94-2 ]

N-(4-Fluoro-2-methoxy-5-nitrophenyl)-4-(1-methyl-1H-indol-3-yl)pyrimidin-2-amine

Similarity: 0.68

Chemical Structure| 1421372-67-9

[ 1421372-67-9 ]

N1-(2-(Dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)-2-nitrobenzene-1,4-diamine

Similarity: 0.57

Related Parent Nucleus of
[ 314771-88-5 ]

Quinazolines

Chemical Structure| 179552-74-0

[ 179552-74-0 ]

N-(3-Chloro-4-fluorophenyl)-7-methoxy-6-nitroquinazolin-4-amine

Similarity: 0.93

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 869199-61-1

[ 869199-61-1 ]

N-(3-Chloro-4-fluorophenyl)-N-(7-methoxy-6-nitroquinazolin-4-yl)acetamide

Similarity: 0.85

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 179552-75-1

[ 179552-75-1 ]

N4-(3-Chloro-4-fluorophenyl)-7-methoxyquinazoline-4,6-diamine

Similarity: 0.83

Tetrahydrofurans

Chemical Structure| 314771-76-1

[ 314771-76-1 ]

(S)-N4-(3-Chloro-4-fluorophenyl)-7-((tetrahydrofuran-3-yl)oxy)quinazoline-4,6-diamine

Similarity: 0.91

Chemical Structure| 1254955-21-9

[ 1254955-21-9 ]

(S)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-((tetrahydrofuran-3-yl)oxy)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide hydrochloride(1:x)

Similarity: 0.85

Chemical Structure| 63074-08-8

[ 63074-08-8 ]

(4-(4-Amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(tetrahydrofuran-2-yl)methanone hydrochloride

Similarity: 0.53