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CAS 681448-82-8 methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate molecular structure lightbox
CAS RN: 681448-82-8

methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate

  • Product code: SSC-177874
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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 681448-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

681448-82-8 / methyl 1,2,3,4-tetrahydroisoquinoline-4-carboxylate

Standard CAS: 681448-82-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
681448-82-8
Multi CAS
Yes
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
InChI
InChI=1S/C11H13NO2/c1-14-11(13)10-7-12-6-8-4-2-3-5-9(8)10/h2-5,10,12H,6-7H2,1H3
InChIKey
BFTRTDONFTXENB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.91
TPSA
38.33

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.9
Consensus LogP
0.96
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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