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CAS 906003-87-0 (S)-1-Boc-3-(4-fluorophenyl)piperazine molecular structure lightbox
CAS RN: 906003-87-0

(S)-1-Boc-3-(4-fluorophenyl)piperazine

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260502 1g In stock Shanghai Inquiry
Batchno.20260319 5g Out of stock 3-5 business days Inquiry
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906003-87-0 / tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate

(s)-1-boc-3-(4-fluorophenyl)piperazine | tert-Butyl (S)-3-(4-fluorophenyl)piperazine-1-carboxylate | SCHEMBL3694373

Standard CAS: 906003-87-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
906003-87-0
Multi CAS
Yes
Molecular Formula
C15FH21N2O2
Molecular Weight
280.340000
Exact Mass
280.158706
SMILES
CC(C)(C)OC(=O)N1CCNC(C1)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m1/s1
InChIKey
CFBUTNFXRFULBP-CYBMUJFWSA-N
Synonyms
(s)-1-boc-3-(4-fluorophenyl)piperazine tert-Butyl (S)-3-(4-fluorophenyl)piperazine-1-carboxylate SCHEMBL3694373 G81796 tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.95
TPSA
41.57

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.1
Consensus LogP
2.4
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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