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CAS 2631-71-2 Ethanone, 1-(4-aminophenyl)-2-chloro- (9CI) molecular structure lightbox
CAS RN: 2631-71-2

Ethanone, 1-(4-aminophenyl)-2-chloro- (9CI)

  • Product code: SSC-123682
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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 2631-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2631-71-2 / 1-(4-aminophenyl)-2-chloroethanone

Standard CAS: 2631-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2631-71-2
Multi CAS
No
Molecular Formula
C8H8ClNO
Molecular Weight
169.610000
Exact Mass
169.029442
SMILES
C1=CC(=CC=C1C(=O)CCl)N
InChI
InChI=1S/C8H8ClNO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5,10H2
InChIKey
PMVLUYJPOCBXNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.9
TPSA
43.09

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
1.5
Consensus LogP
1.56
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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