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CAS 180468-41-1 (1R)-3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic acid ethyl ester molecular structure lightbox
CAS RN: 180468-41-1

(1R)-3,4-Dihydro-1-phenyl-2(1H)-isoquinolinecarboxylic acid ethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250804 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-081271
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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: 1g
  • Available purity: ≥95%
  • 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 180468-41-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

180468-41-1 / ethyl (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

Standard CAS: 180468-41-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
180468-41-1
Multi CAS
No
Molecular Formula
C18H19NO2
Molecular Weight
281.300000
Exact Mass
281.141579
SMILES
CCOC(=O)N1CCC2=CC=CC=C2[C@H]1C3=CC=CC=C3
InChI
InChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m1/s1
InChIKey
DKKVDRQVNMALLN-QGZVFWFLSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
82.16
TPSA
29.54

LogP / Solubility

WLOGP
3.79
MLOGP
3.35
XLogP3
3.7
Consensus LogP
3.61
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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