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CAS 198493-28-6 Carbamic acid, [(1R)-1-(cyanomethyl)propyl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 198493-28-6

Carbamic acid, [(1R)-1-(cyanomethyl)propyl]-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-093534
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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: ≥95%
  • 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 198493-28-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

198493-28-6 / tert-butyl N-[(2R)-1-cyanobutan-2-yl]carbamate

Standard CAS: 198493-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198493-28-6
Multi CAS
No
Molecular Formula
C10H18N2O2
Molecular Weight
198.260000
Exact Mass
198.136828
SMILES
CC[C@H](CC#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C10H18N2O2/c1-5-8(6-7-11)12-9(13)14-10(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)/t8-/m1/s1
InChIKey
ZOYXDRDJRPCCTD-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.68
TPSA
62.12

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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