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CAS 199105-03-8 4-(2-AMINO-PHENYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 199105-03-8

4-(2-AMINO-PHENYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260626 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS199105-03-8
  • Purity/Analytical Methods: >99.0%
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199105-03-8 / tert-butyl 4-(2-aminophenyl)piperidine-1-carboxylate

Standard CAS: 199105-03-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
199105-03-8
Multi CAS
No
Molecular Formula
C16H24N2O2
Molecular Weight
276.370000
Exact Mass
276.183778
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC=CC=C2N
InChI
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-8-12(9-11-18)13-6-4-5-7-14(13)17/h4-7,12H,8-11,17H2,1-3H3
InChIKey
BSLRAYZVIBFRQQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.64
TPSA
55.56

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
2.7
Consensus LogP
3.02
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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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