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CAS 215798-22-4 ISOQUINOLINE, 7-BROMO-1,2,3,4-TETRAHYDRO-6-METHYL-, HYDROCHLORIDE molecular structure lightbox
CAS RN: 215798-22-4

ISOQUINOLINE, 7-BROMO-1,2,3,4-TETRAHYDRO-6-METHYL-, HYDROCHLORIDE

  • Product code: SSC-103425
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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, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 215798-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Shanghai Inquiry
5g >95% 5 In Stock Shenzhen Inquiry

215798-22-4 / 7-bromo-6-methyl-1,2,3,4-tetrahydroisoquinoline;hydrochloride

Standard CAS: 215798-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215798-22-4
Multi CAS
No
Molecular Formula
C10H13BrClN
Molecular Weight
262.570000
Exact Mass
260.991990
SMILES
CC1=CC2=C(CNCC2)C=C1Br.Cl
InChI
InChI=1S/C10H12BrN.ClH/c1-7-4-8-2-3-12-6-9(8)5-10(7)11;/h4-5,12H,2-3,6H2,1H3;1H
InChIKey
ZTZSGAVWDYOJGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.54
TPSA
12.03

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
2.83
Consensus LogP
2.72
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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