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CAS 21261-76-7 3-CHLORO-N-(3-METHOXYPHENYL)PROPANAMIDE molecular structure lightbox
CAS RN: 21261-76-7

3-CHLORO-N-(3-METHOXYPHENYL)PROPANAMIDE

  • Product code: SSC-101519
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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: 5g
  • 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 21261-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

21261-76-7 / 3-chloro-N-(3-methoxyphenyl)propanamide

Standard CAS: 21261-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21261-76-7
Multi CAS
No
Molecular Formula
C10H12ClNO2
Molecular Weight
213.660000
Exact Mass
213.055656
SMILES
COC1=CC=CC(=C1)NC(=O)CCCl
InChI
InChI=1S/C10H12ClNO2/c1-14-9-4-2-3-8(7-9)12-10(13)5-6-11/h2-4,7H,5-6H2,1H3,(H,12,13)
InChIKey
QPTGURLLHGYZOA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.96
TPSA
38.33

LogP / Solubility

WLOGP
2.26
MLOGP
1.99
XLogP3
1.8
Consensus LogP
2.02
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly 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)
-2.42

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

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