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CAS 1584139-76-3 (2-Amino-3-fluorophenyl)(phenyl)methanone molecular structure lightbox
CAS RN: 1584139-76-3

(2-Amino-3-fluorophenyl)(phenyl)methanone

  • Product code: SSC-066808
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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 1584139-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1584139-76-3 / (2-amino-3-fluorophenyl)-phenylmethanone

Standard CAS: 1584139-76-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1584139-76-3
Multi CAS
No
Molecular Formula
C13H10FNO
Molecular Weight
215.220000
Exact Mass
215.074642
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C(=CC=C2)F)N
InChI
InChI=1S/C13H10FNO/c14-11-8-4-7-10(12(11)15)13(16)9-5-2-1-3-6-9/h1-8H,15H2
InChIKey
RJNNUHQNHRJKMS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.69
TPSA
43.09

LogP / Solubility

WLOGP
2.64
MLOGP
2.32
XLogP3
3.2
Consensus LogP
2.72
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

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

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