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CAS 10557-17-2 1-(3-Chlorophenyl)-1,2-propanedione molecular structure lightbox
CAS RN: 10557-17-2

1-(3-Chlorophenyl)-1,2-propanedione

  • Product code: SSC-007279
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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: 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 10557-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

10557-17-2 / 1-(3-chlorophenyl)propane-1,2-dione

1-(3-chlorophenyl)propane-1,2-dione | 1-(3-chlorophenyl)-1,2-propanedione | 1-(3'-chlorophenyl)propane-1,2-dione

Standard CAS: 10557-17-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10557-17-2
Multi CAS
No
Molecular Formula
C9H7ClO2
Molecular Weight
182.600000
Exact Mass
182.013457
SMILES
CC(=O)C(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H7ClO2/c1-6(11)9(12)7-3-2-4-8(10)5-7/h2-5H,1H3
InChIKey
OXRBHYVHVKOEQX-UHFFFAOYSA-N
Synonyms
1-(3-chlorophenyl)propane-1,2-dione 1-(3-chlorophenyl)-1,2-propanedione 1-(3'-chlorophenyl)propane-1,2-dione Bupropion Impurity E UM2723PG76

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.46
TPSA
34.14

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.5
Consensus LogP
2.16
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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