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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
179536-52-8 / 4-iodo-1,3-dihydroindol-2-one
Basic Information
CAS
179536-52-8
Multi CAS
No
Molecular Formula
C8H6INO
Molecular Weight
259.040000
Exact Mass
258.949410
SMILES
C1C2=C(C=CC=C2I)NC1=O
InChI
InChI=1S/C8H6INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey
FSVJYSYFLBFUGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.49
TPSA
29.1
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.3
Consensus LogP
1.56
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
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
Customers Also Viewed
-
5-Hydrazinyl-2-Methoxypyridine hydrochloride
- CAS RN: 179543-88-5
- Product Code: SSC-079975
-
-
7-Chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine
- CAS RN: 179552-73-9
- Product Code: SSC-079994
-
N-(3-chloro-4-fluorophenyl)-7-Methoxy-6-nitroquinazolin-4-aMine
- CAS RN: 179552-74-0
- Product Code: SSC-079995
-
N-(3-chloro-4-fluorophenyl)-7-Methoxy-6-aminoquinazolin-4-aMine
- CAS RN: 179552-75-1
- Product Code: SSC-079996
-
