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CAS 1421312-33-5 methyl 1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate molecular structure lightbox
CAS RN: 1421312-33-5

methyl 1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260323 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1421312-33-5
  • Purity/Analytical Methods: >99.0%
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1421312-33-5 / methyl 1-chloro-4-hydroxy-7-phenoxyisoquinoline-3-carboxylate

Standard CAS: 1421312-33-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421312-33-5
Multi CAS
No
Molecular Formula
C17H12ClNO4
Molecular Weight
329.700000
Exact Mass
329.045486
SMILES
COC(=O)C1=C(C2=C(C=C(C=C2)OC3=CC=CC=C3)C(=N1)Cl)O
InChI
InChI=1S/C17H12ClNO4/c1-22-17(21)14-15(20)12-8-7-11(9-13(12)16(18)19-14)23-10-5-3-2-4-6-10/h2-9,20H,1H3
InChIKey
UMMWEAOVAUETLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.27
TPSA
68.65

LogP / Solubility

WLOGP
4.17
MLOGP
3.69
XLogP3
5
Consensus LogP
4.29
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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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