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CAS 199296-54-3 Benzeneethanamine, 2,5-difluoro- (9CI) molecular structure lightbox
CAS RN: 199296-54-3

Benzeneethanamine, 2,5-difluoro- (9CI)

  • Product code: SSC-093831
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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 199296-54-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

199296-54-3 / 2-(2,5-difluorophenyl)ethanamine

Standard CAS: 199296-54-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199296-54-3
Multi CAS
No
Molecular Formula
C8H9F2N
Molecular Weight
157.160000
Exact Mass
157.070306
SMILES
C1=CC(=C(C=C1F)CCN)F
InChI
InChI=1S/C8H9F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3-4,11H2
InChIKey
DLRBTZWRKKEPKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.12
TPSA
26.02

LogP / Solubility

WLOGP
1.47
MLOGP
1.28
XLogP3
1.4
Consensus LogP
1.38
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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