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CAS 214046-76-1 1-ISOPROPYL-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE, 98 molecular structure lightbox
CAS RN: 214046-76-1

1-ISOPROPYL-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE, 98

  • Product code: SSC-102623
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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: ＞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 214046-76-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

214046-76-1 / 6,7-dimethoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline;hydrochloride

Standard CAS: 214046-76-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214046-76-1
Multi CAS
No
Molecular Formula
C14H22ClNO2
Molecular Weight
271.780000
Exact Mass
271.133907
SMILES
CC(C)C1C2=CC(=C(C=C2CCN1)OC)OC.Cl
InChI
InChI=1S/C14H21NO2.ClH/c1-9(2)14-11-8-13(17-4)12(16-3)7-10(11)5-6-15-14;/h7-9,14-15H,5-6H2,1-4H3;1H
InChIKey
IGOOJGVJTBWOAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.08
TPSA
30.49

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
2.97
Consensus LogP
2.85
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly 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)
-2.27

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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