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CAS 1381944-27-9 2-BroMo-6-(4-BOC-piperazino)benzaldehyde molecular structure lightbox
CAS RN: 1381944-27-9

2-BroMo-6-(4-BOC-piperazino)benzaldehyde

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Batchno.20260315 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1381944-27-9
  • Purity/Analytical Methods: >99.0%
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1381944-27-9 / tert-butyl 4-(3-bromo-2-formylphenyl)piperazine-1-carboxylate

Standard CAS: 1381944-27-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1381944-27-9
Multi CAS
No
Molecular Formula
C16H21BrN2O3
Molecular Weight
369.250000
Exact Mass
368.073560
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C(=CC=C2)Br)C=O
InChI
InChI=1S/C16H21BrN2O3/c1-16(2,3)22-15(21)19-9-7-18(8-10-19)14-6-4-5-13(17)12(14)11-20/h4-6,11H,7-10H2,1-3H3
InChIKey
NPRGNLAZNZFAKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
89.55
TPSA
49.85

LogP / Solubility

WLOGP
3.32
MLOGP
2.94
XLogP3
2.9
Consensus LogP
3.05
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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