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CAS 102391-98-0 (4-FLUORO-PHENYL)-PIPERAZIN-1-YL-METHANONE molecular structure lightbox
CAS RN: 102391-98-0

(4-FLUORO-PHENYL)-PIPERAZIN-1-YL-METHANONE

  • Product code: SSC-003672
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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: 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 102391-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

102391-98-0 / (4-fluorophenyl)-piperazin-1-ylmethanone

(4-fluorophenyl)(piperazin-1-yl)methanone | RefChem:402855 | 827-758-2

Standard CAS: 102391-98-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102391-98-0
Multi CAS
No
Molecular Formula
C11H13FN2O
Molecular Weight
208.230000
Exact Mass
208.101191
SMILES
C1CN(CCN1)C(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H13FN2O/c12-10-3-1-9(2-4-10)11(15)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey
OITKVXMAEXNRRK-UHFFFAOYSA-N
Synonyms
(4-fluorophenyl)(piperazin-1-yl)methanone RefChem:402855 827-758-2 1-(4-fluorobenzoyl)piperazine Methanone, (4-fluorophenyl)-1-piperazinyl-

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.17
TPSA
32.34

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.8
Consensus LogP
0.81
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-3.37

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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