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CAS 1429757-64-1 Intermediate molecular structure lightbox
CAS RN: 1429757-64-1

Intermediate

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Batchno.20250627 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1429757-64-1
  • Purity/Analytical Methods: >99.0%
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1429757-64-1 / [4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl] acetate

Standard CAS: 1429757-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429757-64-1
Multi CAS
No
Molecular Formula
C17H12Cl2FN3O3
Molecular Weight
396.200000
Exact Mass
395.023975
SMILES
CC(=O)OC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C(=C(C=C3)Cl)Cl)F)OC
InChI
InChI=1S/C17H12Cl2FN3O3/c1-8(24)26-14-5-9-12(6-13(14)25-2)21-7-22-17(9)23-11-4-3-10(18)15(19)16(11)20/h3-7H,1-2H3,(H,21,22,23)
InChIKey
UCTDOFAZOPZERI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.1
TPSA
73.34

LogP / Solubility

WLOGP
4.75
MLOGP
4.21
XLogP3
4.5
Consensus LogP
4.49
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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