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CAS 269402-42-8 6-Fluoro-1-methyl-1,2,3,4-tetrahydro-isoquinoline molecular structure lightbox
CAS RN: 269402-42-8

6-Fluoro-1-methyl-1,2,3,4-tetrahydro-isoquinoline

  • Product code: SSC-125381
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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 269402-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

269402-42-8 / 6-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline

Standard CAS: 269402-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269402-42-8
Multi CAS
No
Molecular Formula
C10H12FN
Molecular Weight
165.210000
Exact Mass
165.095378
SMILES
CC1C2=C(CCN1)C=C(C=C2)F
InChI
InChI=1S/C10H12FN/c1-7-10-3-2-9(11)6-8(10)4-5-12-7/h2-3,6-7,12H,4-5H2,1H3
InChIKey
KTNPPQVJTQBKFY-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
46.52
TPSA
12.03

LogP / Solubility

WLOGP
2.03
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately 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)
-2.28

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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