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CAS 127188-33-4 4-BOC-1-(6-METHYL-2-PYRIDYL)PIPERAZINE molecular structure lightbox
CAS RN: 127188-33-4

4-BOC-1-(6-METHYL-2-PYRIDYL)PIPERAZINE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251023 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS127188-33-4
  • Purity/Analytical Methods: >99.0%
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127188-33-4 / tert-butyl 4-(6-methyl-2-pyridinyl)piperazine-1-carboxylate

Standard CAS: 127188-33-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
127188-33-4
Multi CAS
No
Molecular Formula
C15H23N3O2
Molecular Weight
277.360000
Exact Mass
277.179027
SMILES
CC1=NC(=CC=C1)N2CCN(CC2)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H23N3O2/c1-12-6-5-7-13(16-12)17-8-10-18(11-9-17)14(19)20-15(2,3)4/h5-7H,8-11H2,1-4H3
InChIKey
QEDVZUFNZJJSJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
78.99
TPSA
45.67

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.4
Consensus LogP
2.34
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger 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+P316, 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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