[email protected]
CAS 199454-06-3 Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 199454-06-3

Carbamic acid, (2-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-093899
GET A QUOTE
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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 199454-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

199454-06-3 / tert-butyl N-(2-ethynylphenyl)carbamate

Standard CAS: 199454-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199454-06-3
Multi CAS
No
Molecular Formula
C13H15NO2
Molecular Weight
217.260000
Exact Mass
217.110279
SMILES
CC(C)(C)OC(=O)NC1=CC=CC=C1C#C
InChI
InChI=1S/C13H15NO2/c1-5-10-8-6-7-9-11(10)14-12(15)16-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKey
AFAKFBOLEVUSDT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.23
TPSA
38.33

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
2.7
Consensus LogP
2.79
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.9

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

Customers Also Viewed

Get In Touch

Contact Us