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CAS 133562-31-9 2-AMINO-1-(2,5-DIFLUOROPHENYL)ETHANOL molecular structure lightbox
CAS RN: 133562-31-9

2-AMINO-1-(2,5-DIFLUOROPHENYL)ETHANOL

  • Product code: SSC-040418
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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: 0.25g
  • 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 133562-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry

133562-31-9 / 2-amino-1-(2,5-difluorophenyl)ethanol

Standard CAS: 133562-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133562-31-9
Multi CAS
No
Molecular Formula
C8H9F2NO
Molecular Weight
173.160000
Exact Mass
173.065220
SMILES
C1=CC(=C(C=C1F)C(CN)O)F
InChI
InChI=1S/C8H9F2NO/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-3,8,12H,4,11H2
InChIKey
UDCMGTBJSZKHID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.37
TPSA
46.25

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.3
Consensus LogP
0.7
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3.1

Drug-likeness / Medicinal Chemistry

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

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