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CAS 1173021-72-1 1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone, 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4 molecular structure lightbox
CAS RN: 1173021-72-1

1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone, 4′-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251228 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1173021-72-1
  • Purity/Analytical Methods: >99.0%
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1173021-72-1 / 4-(4-pyridin-2-ylpiperazin-1-yl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one

Azaperone-d4 | Azaperone D4 | 4-(4-pyridin-2-ylpiperazin-1-yl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one

Standard CAS: 1173021-72-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1173021-72-1
Multi CAS
Yes
Molecular Formula
C19H22FN3O
Molecular Weight
331.400000
Exact Mass
331.199797
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)CCCN2CCN(CC2)C3=CC=CC=N3)[2H])[2H])F)[2H]
InChI
InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2/i6D,7D,8D,9D
InChIKey
XTKDAFGWCDAMPY-YKVCKAMESA-N
Synonyms
Azaperone-d4 Azaperone D4 4-(4-pyridin-2-ylpiperazin-1-yl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one 1-(4-Fluorophenyl-d4)-4-(4-(2-pyridinyl)-1-piperazinyl)-1-butanone, 4'-Fluoro-4-[4-(2-pyridyl)-1-piperazinyl]butyrophenone-d4 HY-B1470S

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
92.85
TPSA
36.44

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3.3
Consensus LogP
2.99
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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