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CAS 1780818-11-2 3-Chloro-5-fluoro-2-methoxyaniline molecular structure lightbox
CAS RN: 1780818-11-2

3-Chloro-5-fluoro-2-methoxyaniline

  • Product code: SSC-078202
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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 1780818-11-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1780818-11-2 / 3-chloro-5-fluoro-2-methoxyaniline

Standard CAS: 1780818-11-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1780818-11-2
Multi CAS
No
Molecular Formula
C7H7ClFNO
Molecular Weight
175.590000
Exact Mass
175.020020
SMILES
COC1=C(C=C(C=C1Cl)F)N
InChI
InChI=1S/C7H7ClFNO/c1-11-7-5(8)2-4(9)3-6(7)10/h2-3H,10H2,1H3
InChIKey
ZHZWBVMWFIJXNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.37
TPSA
35.25

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
2.2
Consensus LogP
2.03
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.32

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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