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CAS 53112-33-7 N-METHYL-1,2,3,4-TETRAHYDROISOQUINOL-INE HYDROCHLORIDE molecular structure lightbox
CAS RN: 53112-33-7

N-METHYL-1,2,3,4-TETRAHYDROISOQUINOL-INE HYDROCHLORIDE

  • Product code: SSC-160324
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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: 1g
  • 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 53112-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

53112-33-7 / 2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium chloride

Standard CAS: 53112-33-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53112-33-7
Multi CAS
Yes
Molecular Formula
C10H14CLN
Molecular Weight
183.680000
Exact Mass
183.081477
InChI
InChI=1S/C10H13N.ClH/c1-11-7-6-9-4-2-3-5-10(9)8-11;/h2-5H,6-8H2,1H3;1H
InChIKey
ZNQJFIFFHMOZQQ-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
45.6
TPSA
4.44

LogP / Solubility

WLOGP
-2.74
MLOGP
-2.41
XLogP3
-2.74
Consensus LogP
-2.63
Log S (ESOL)
0.38
Class (ESOL)
Highly soluble
Log S (Ali)
0.91
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.42
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.78

Drug-likeness / Medicinal Chemistry

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

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