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CAS 269402-41-7 Isoquinoline, 7-fluoro-3,4-dihydro-1-methyl- (9CI) molecular structure lightbox
CAS RN: 269402-41-7

Isoquinoline, 7-fluoro-3,4-dihydro-1-methyl- (9CI)

  • Product code: SSC-125380
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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 269402-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

269402-41-7 / 7-fluoro-1-methyl-3,4-dihydroisoquinoline

Standard CAS: 269402-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
269402-41-7
Multi CAS
No
Molecular Formula
C10H10FN
Molecular Weight
163.190000
Exact Mass
163.079727
SMILES
CC1=NCCC2=C1C=C(C=C2)F
InChI
InChI=1S/C10H10FN/c1-7-10-6-9(11)3-2-8(10)4-5-12-7/h2-3,6H,4-5H2,1H3
InChIKey
XGMULTGNKKXZBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
47.18
TPSA
12.36

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

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