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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1204-35-9 / 1-(3-chlorophenyl)pyrrole-2,5-dione
1-(3-chlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione | RefChem:423614 | 653-755-9
Basic Information
CAS
1204-35-9
Multi CAS
Yes
Molecular Formula
C10H6ClNO2
Molecular Weight
207.610000
Exact Mass
207.008706
SMILES
C1=CC(=CC(=C1)Cl)N2C(=O)C=CC2=O
InChI
InChI=1S/C10H6ClNO2/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(12)14/h1-6H
InChIKey
QDEQBRUNBFJJPW-UHFFFAOYSA-N
Synonyms
1-(3-chlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
RefChem:423614
653-755-9
1-(3-chlorophenyl)-1H-pyrrole-2,5-dione
1-(3-chloro-phenyl)-pyrrole-2,5-dione
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.09
TPSA
37.38
LogP / Solubility
WLOGP
1.77
MLOGP
1.56
XLogP3
1.7
Consensus LogP
1.68
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
