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CAS 174855-53-9 TERT-BUTYL 4-[2-(AMINOMETHYL)PHENYL]PIPERAZINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 174855-53-9

TERT-BUTYL 4-[2-(AMINOMETHYL)PHENYL]PIPERAZINE-1-CARBOXYLATE

  • Product code: SSC-076693
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 0.1g, 0.25g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 174855-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 4 In Stock Beijing Inquiry
10g >95% 4 In Stock Hong Kong Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry

174855-53-9 / tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate

Standard CAS: 174855-53-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174855-53-9
Multi CAS
No
Molecular Formula
C16H25N3O2
Molecular Weight
291.390000
Exact Mass
291.194677
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2CN
InChI
InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17/h4-7H,8-12,17H2,1-3H3
InChIKey
UINNZXQKTNAOBL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.35
TPSA
58.8

LogP / Solubility

WLOGP
2.2
MLOGP
1.95
XLogP3
1.6
Consensus LogP
1.92
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.93

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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