CAS RN: 1199782-87-0
5-Iodo-1-tetralone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250101 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1199782-87-0
- Purity/Analytical Methods: >99.0%
1199782-87-0 / 5-iodo-3,4-dihydro-2H-naphthalen-1-one
5-Iodo-3,4-dihydronaphthalen-1(2H)-one | 5-Iodo-1-tetralone | 1(2H)-Naphthalenone, 3,4-dihydro-5-iodo-
Basic Information
CAS
1199782-87-0
Multi CAS
No
Molecular Formula
C10H9IO
Molecular Weight
272.080000
Exact Mass
271.969810
SMILES
C1CC2=C(C=CC=C2I)C(=O)C1
InChI
InChI=1S/C10H9IO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1,4-5H,2-3,6H2
InChIKey
KFSAKKGZKAQYEI-UHFFFAOYSA-N
Synonyms
5-Iodo-3,4-dihydronaphthalen-1(2H)-one
5-Iodo-1-tetralone
1(2H)-Naphthalenone, 3,4-dihydro-5-iodo-
MFCD09751532
5-iodo-3,4-dihydro-2H-naphthalen-1-one
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
56.43
TPSA
17.07
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.7
Consensus LogP
2.66
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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