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CAS 68345-67-5 6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-1-ACETIC ACID molecular structure lightbox
CAS RN: 68345-67-5

6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE-1-ACETIC ACID

  • Product code: SSC-178104
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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: 0.25g
  • 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 68345-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

68345-67-5 / 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid

Standard CAS: 68345-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68345-67-5
Multi CAS
No
Molecular Formula
C13H17NO4
Molecular Weight
251.280000
Exact Mass
251.115758
InChI
InChI=1S/C13H17NO4/c1-17-11-5-8-3-4-14-10(7-13(15)16)9(8)6-12(11)18-2/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKey
UEXHGUMUCVTSNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.25
TPSA
67.79

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
-1.5
Consensus LogP
0.36
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

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

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