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CAS 27104-73-0 Methyl 3-isoquinolinecarboxylate molecular structure lightbox
CAS RN: 27104-73-0

Methyl 3-isoquinolinecarboxylate

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260221 1g In stock Shanghai, Guangdong Inquiry
Batchno.20250704 25g In stock Shanghai Inquiry
Batchno.20250103 5g In stock Shanghai, Shandong Inquiry
  • Product code: SSC-125884
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 27104-73-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

27104-73-0 / methyl isoquinoline-3-carboxylate

Standard CAS: 27104-73-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27104-73-0
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
COC(=O)C1=CC2=CC=CC=C2C=N1
InChI
InChI=1S/C11H9NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-7H,1H3
InChIKey
ZBCGBIZQNMVMPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.08
TPSA
39.19

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
2.3
Consensus LogP
2.03
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

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)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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