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CAS 42718-21-8 methyl amino(3-fluorophenyl)acetate hydrochloride molecular structure lightbox
CAS RN: 42718-21-8

methyl amino(3-fluorophenyl)acetate hydrochloride

  • Product code: SSC-150999
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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: 0.1g, 0.25g, 1g, 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 42718-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

42718-21-8 / methyl 2-amino-2-(3-fluorophenyl)acetate;hydrochloride

Standard CAS: 42718-21-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42718-21-8
Multi CAS
No
Molecular Formula
C9H11CLFNO2
Molecular Weight
219.640000
Exact Mass
219.046234
InChI
InChI=1S/C9H10FNO2.ClH/c1-13-9(12)8(11)6-3-2-4-7(10)5-6;/h2-5,8H,11H2,1H3;1H
InChIKey
CYBPGAJVYNZAMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.59
TPSA
52.32

LogP / Solubility

WLOGP
1.42
MLOGP
1.25
XLogP3
1.42
Consensus LogP
1.36
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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