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CAS 192650-55-8 Benzeneacetic acid, 4-aMino-3-fluoro-, Methyl ester molecular structure lightbox
CAS RN: 192650-55-8

Benzeneacetic acid, 4-aMino-3-fluoro-, Methyl ester

  • Product code: SSC-090113
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 192650-55-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 5 In Stock Hong Kong Inquiry

192650-55-8 / methyl 2-(4-amino-3-fluorophenyl)acetate

Standard CAS: 192650-55-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192650-55-8
Multi CAS
No
Molecular Formula
C9H10FNO2
Molecular Weight
183.180000
Exact Mass
183.069557
SMILES
COC(=O)CC1=CC(=C(C=C1)N)F
InChI
InChI=1S/C9H10FNO2/c1-13-9(12)5-6-2-3-8(11)7(10)4-6/h2-4H,5,11H2,1H3
InChIKey
PJLJNGDZXMGDIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.53
TPSA
52.32

LogP / Solubility

WLOGP
1.12
MLOGP
0.99
XLogP3
1.1
Consensus LogP
1.07
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.04

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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