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 | Shanghai | Inquiry |
1774372-83-6 / 4-chloro-2-phenyl-1,3-dihydroisoindole
Basic Information
CAS
1774372-83-6
Multi CAS
No
Molecular Formula
C14H12ClN
Molecular Weight
229.700000
Exact Mass
229.065827
SMILES
C1C2=C(CN1C3=CC=CC=C3)C(=CC=C2)Cl
InChI
InChI=1S/C14H12ClN/c15-14-8-4-5-11-9-16(10-13(11)14)12-6-2-1-3-7-12/h1-8H,9-10H2
InChIKey
BRSIKZHMJLCRRT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
67.78
TPSA
3.24
LogP / Solubility
WLOGP
3.86
MLOGP
3.4
XLogP3
3.7
Consensus LogP
3.65
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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