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CAS 881686-34-6 3-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-propionic acid hydrochloride molecular structure lightbox
CAS RN: 881686-34-6

3-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-propionic acid hydrochloride

  • Product code: SSC-198683
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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 881686-34-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

881686-34-6 / 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid;hydrochloride

Standard CAS: 881686-34-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
881686-34-6
Multi CAS
Yes
Molecular Formula
C14H20CLNO4
Molecular Weight
301.760000
Exact Mass
301.108086
InChI
InChI=1S/C14H19NO4.ClH/c1-18-12-7-10-3-5-15(6-4-14(16)17)9-11(10)8-13(12)19-2;/h7-8H,3-6,9H2,1-2H3,(H,16,17);1H
InChIKey
VVWDYCVQPIYAFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.03
TPSA
59

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly 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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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