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CAS 1346599-09-4 (RS)-1-[3-(MethylaMino)-1-(2-thienyl)propyl]-2-naphthalenol molecular structure lightbox
CAS RN: 1346599-09-4

(RS)-1-[3-(MethylaMino)-1-(2-thienyl)propyl]-2-naphthalenol

  • Product code: SSC-042549
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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: 0.1g
  • 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 1346599-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Hong Kong Inquiry

1346599-09-4 / 1-[3-(methylamino)-1-thiophen-2-ylpropyl]naphthalen-2-ol

Standard CAS: 1346599-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346599-09-4
Multi CAS
No
Molecular Formula
C18H19NOS
Molecular Weight
297.400000
Exact Mass
297.118735
SMILES
CNCCC(C1=CC=CS1)C2=C(C=CC3=CC=CC=C32)O
InChI
InChI=1S/C18H19NOS/c1-19-11-10-15(17-7-4-12-21-17)18-14-6-3-2-5-13(14)8-9-16(18)20/h2-9,12,15,19-20H,10-11H2,1H3
InChIKey
VSBHSOHJAQPAOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.32
TPSA
32.26

LogP / Solubility

WLOGP
4.35
MLOGP
3.84
XLogP3
4.2
Consensus LogP
4.13
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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