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CAS 77210-51-6 (S)-(FLUOROMETHYL)-BENZENEETHANAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 77210-51-6

(S)-(FLUOROMETHYL)-BENZENEETHANAMINE HYDROCHLORIDE

  • Product code: SSC-186707
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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 77210-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

77210-51-6 / 1-fluoro-3-phenylpropan-2-amine;hydrochloride

Standard CAS: 77210-51-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77210-51-6
Multi CAS
Yes
Molecular Formula
C9H13CLFN
Molecular Weight
189.660000
Exact Mass
189.072055
InChI
InChI=1S/C9H12FN.ClH/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2;1H/t9-;/m0./s1
InChIKey
FFNQOHOAUOFPIH-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.34
TPSA
26.02

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.95
Consensus LogP
1.87
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.49

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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