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CAS 284049-22-5 Carbamic acid, (2-isocyanatoethyl)-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 284049-22-5

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

  • Product code: SSC-129623
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 284049-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Beijing Inquiry

284049-22-5 / tert-butyl N-(2-isocyanatoethyl)carbamate

Standard CAS: 284049-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
284049-22-5
Multi CAS
No
Molecular Formula
C8H14N2O3
Molecular Weight
186.210000
Exact Mass
186.100442
SMILES
CC(C)(C)OC(=O)NCCN=C=O
InChI
InChI=1S/C8H14N2O3/c1-8(2,3)13-7(12)10-5-4-9-6-11/h4-5H2,1-3H3,(H,10,12)
InChIKey
WBWONFFHESOLJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.23
TPSA
67.76

LogP / Solubility

WLOGP
0.85
MLOGP
0.74
XLogP3
1.7
Consensus LogP
1.1
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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