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CAS 849675-46-3 2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyaniline(WXC04283) molecular structure lightbox
CAS RN: 849675-46-3

2-(2-(4-(2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-2H-tetrazol-5-yl)-4,5-dimethoxyaniline(WXC04283)

  • Product code: SSC-192735
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 849675-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Shanghai Inquiry

849675-46-3 / 2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]tetrazol-5-yl]-4,5-dimethoxyaniline

Standard CAS: 849675-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
849675-46-3
Multi CAS
No
Molecular Formula
C28H32N6O4
Molecular Weight
516.600000
Exact Mass
516.248504
InChI
InChI=1S/C28H32N6O4/c1-35-24-13-19-10-12-33(17-20(19)14-25(24)36-2)11-9-18-5-7-21(8-6-18)34-31-28(30-32-34)22-15-26(37-3)27(38-4)16-23(22)29/h5-8,13-16H,9-12,17,29H2,1-4H3
InChIKey
AXPBUYJDGMRABC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
1
Molar refractivity
144.34
TPSA
109.78

LogP / Solubility

WLOGP
3.55
MLOGP
3.16
XLogP3
4.5
Consensus LogP
3.74
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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