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CAS 1097731-47-9 tert-Butyl 2-ethynylbenzylcarbaMate molecular structure lightbox
CAS RN: 1097731-47-9

tert-Butyl 2-ethynylbenzylcarbaMate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260523 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1097731-47-9
  • Purity/Analytical Methods: >99.0%
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1097731-47-9 / tert-butyl N-[(2-ethynylphenyl)methyl]carbamate

tert-Butyl 2-ethynylbenzylcarbamate | tert-butyl N-[(2-ethynylphenyl)methyl]carbamate | MFCD24471043

Standard CAS: 1097731-47-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1097731-47-9
Multi CAS
No
Molecular Formula
C14H17NO2
Molecular Weight
231.290000
Exact Mass
231.125929
SMILES
CC(C)(C)OC(=O)NCC1=CC=CC=C1C#C
InChI
InChI=1S/C14H17NO2/c1-5-11-8-6-7-9-12(11)10-15-13(16)17-14(2,3)4/h1,6-9H,10H2,2-4H3,(H,15,16)
InChIKey
RSZRTXWCUFDWLA-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-ethynylbenzylcarbamate tert-butyl N-[(2-ethynylphenyl)methyl]carbamate MFCD24471043 SCHEMBL26032333 DTXSID10856893

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
67.45
TPSA
38.33

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.22

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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