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CAS 98870-64-5 Carbamic acid, [2-(1H-imidazol-4-yl)ethyl]-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 98870-64-5

Carbamic acid, [2-(1H-imidazol-4-yl)ethyl]-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-212854
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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 98870-64-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

98870-64-5 / tert-butyl N-[2-(1H-imidazol-5-yl)ethyl]carbamate

Standard CAS: 98870-64-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
98870-64-5
Multi CAS
Yes
Molecular Formula
C10H17N3O2
Molecular Weight
211.260000
Exact Mass
211.132077
InChI
InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)12-5-4-8-6-11-7-13-8/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)
InChIKey
AZYDWKHQWJEWGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.53
TPSA
67.01

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
0.9
Consensus LogP
1.23
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-2.96

Drug-likeness / Medicinal Chemistry

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

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