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CAS 1780873-07-5 6-bromo-4-methyl-1,2,3,4-tetrahydroisoquinoline molecular structure lightbox
CAS RN: 1780873-07-5

6-bromo-4-methyl-1,2,3,4-tetrahydroisoquinoline

  • Product code: SSC-078221
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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: 2
  • 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 1780873-07-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g -- 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g -- 0 Out of Stock Beijing Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1780873-07-5 / 6-bromo-7-methyl-1,2,3,4-tetrahydroisoquinoline

Standard CAS: 1780873-07-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780873-07-5
Multi CAS
No
Molecular Formula
C10H12BrN
Molecular Weight
226.110000
Exact Mass
225.015310
SMILES
CC1=CC2=C(CCNC2)C=C1Br
InChI
InChI=1S/C10H12BrN/c1-7-4-9-6-12-3-2-8(9)5-10(7)11/h4-5,12H,2-3,6H2,1H3
InChIKey
OTXAJYKAFJEVEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.29
TPSA
12.03

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

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

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