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CAS 1415109-59-9 tert-butyl 4-(4-(aminomethyl)benzyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1415109-59-9

tert-butyl 4-(4-(aminomethyl)benzyl)piperazine-1-carboxylate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250113 100mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20260220 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250119 1g In stock Shanghai Inquiry
Batchno.20260412 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1415109-59-9
  • Purity/Analytical Methods: >99.0%
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1415109-59-9 / tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate

Standard CAS: 1415109-59-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1415109-59-9
Multi CAS
No
Molecular Formula
C17H27N3O2
Molecular Weight
305.400000
Exact Mass
305.210327
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)CN
InChI
InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-13,18H2,1-3H3
InChIKey
FOMCSHUOASRGHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
87.42
TPSA
58.8

LogP / Solubility

WLOGP
2.2
MLOGP
1.95
XLogP3
1.3
Consensus LogP
1.82
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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
No
Log Kp (skin permeation)
-3.02

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)
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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