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CAS 1196145-93-3 tert-Butyl (4-ethynylpyridin-2-yl)carbamate molecular structure lightbox
CAS RN: 1196145-93-3

tert-Butyl (4-ethynylpyridin-2-yl)carbamate

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  • Product code: starshine_CAS1196145-93-3
  • Purity/Analytical Methods: >99.0%
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1196145-93-3 / tert-butyl N-(4-ethynyl-2-pyridinyl)carbamate

tert-Butyl (4-ethynylpyridin-2-yl)carbamate | DTXSID60703924 | RefChem:383047

Standard CAS: 1196145-93-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196145-93-3
Multi CAS
No
Molecular Formula
C12H14N2O2
Molecular Weight
218.250000
Exact Mass
218.105528
SMILES
CC(C)(C)OC(=O)NC1=NC=CC(=C1)C#C
InChI
InChI=1S/C12H14N2O2/c1-5-9-6-7-13-10(8-9)14-11(15)16-12(2,3)4/h1,6-8H,2-4H3,(H,13,14,15)
InChIKey
YZLOEVLUFORFSJ-UHFFFAOYSA-N
Synonyms
tert-Butyl (4-ethynylpyridin-2-yl)carbamate DTXSID60703924 RefChem:383047 DTXCID90654672 tert-butyl N-(4-ethynylpyridin-2-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.03
TPSA
51.22

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2
Consensus LogP
2.18
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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