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CAS 1211542-18-5 tert-Butyl 4-(5-hydroxypyridin-2-yl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1211542-18-5

tert-Butyl 4-(5-hydroxypyridin-2-yl)piperazine-1-carboxylate

  • Product code: SSC-022748
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1211542-18-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 0 Out of Stock Shenzhen Inquiry

1211542-18-5 / tert-butyl 4-(5-hydroxy-2-pyridinyl)piperazine-1-carboxylate

TERT-BUTYL 4-(5-HYDROXYPYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE | MFCD18259530 | SCHEMBL13279435

Standard CAS: 1211542-18-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1211542-18-5
Multi CAS
No
Molecular Formula
C14H21N3O3
Molecular Weight
279.330000
Exact Mass
279.158292
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=C2)O
InChI
InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)17-8-6-16(7-9-17)12-5-4-11(18)10-15-12/h4-5,10,18H,6-9H2,1-3H3
InChIKey
PSCCGROQUOHWRG-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 4-(5-HYDROXYPYRIDIN-2-YL)PIPERAZINE-1-CARBOXYLATE MFCD18259530 SCHEMBL13279435 SCHEMBL29890806 BS-26567

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.92
TPSA
65.9

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.6
Consensus LogP
1.69
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-3.11

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)
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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