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CAS 1176414-91-7 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline molecular structure lightbox
CAS RN: 1176414-91-7

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

  • Product code: SSC-017486
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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: ≥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 1176414-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1176414-91-7 / 5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline

5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline | 5-Bromo-1,2,3,4-tetrahydro-1-methylisoquinoline | DTXSID001241807

Standard CAS: 1176414-91-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1176414-91-7
Multi CAS
No
Molecular Formula
C10H12BrN
Molecular Weight
226.110000
Exact Mass
225.015310
SMILES
CC1C2=C(CCN1)C(=CC=C2)Br
InChI
InChI=1S/C10H12BrN/c1-7-8-3-2-4-10(11)9(8)5-6-12-7/h2-4,7,12H,5-6H2,1H3
InChIKey
VPKHWEFDYAMWOS-UHFFFAOYSA-N
Synonyms
5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline 5-Bromo-1,2,3,4-tetrahydro-1-methylisoquinoline DTXSID001241807 RefChem:532646 DTXCID401672694

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
54.26
TPSA
12.03

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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