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CAS 1116-98-9 tert-Butyl Cyanoacetate molecular structure lightbox
CAS RN: 1116-98-9

tert-Butyl Cyanoacetate

  • Product code: SSC-012227
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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: 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: >98%
  • Inventory rows with stock: 6
  • 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 1116-98-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98% 5 In Stock Shanghai Inquiry
10g >98% 5 In Stock Shanghai Inquiry
25g >98% 5 In Stock Hong Kong Inquiry
100g >98% 5 In Stock Shenzhen Inquiry
500g >98% 5 In Stock Hong Kong Inquiry
1000g >98% 5 In Stock Shanghai Inquiry

1116-98-9 / tert-butyl 2-cyanoacetate

tert-Butyl cyanoacetate | tert-butyl 2-cyanoacetate | Acetic acid, cyano-, 1,1-dimethylethyl ester

Standard CAS: 1116-98-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1116-98-9
Multi CAS
Yes
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
SMILES
CC(C)(C)OC(=O)CC#N
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N
Synonyms
tert-Butyl cyanoacetate tert-butyl 2-cyanoacetate Acetic acid, cyano-, 1,1-dimethylethyl ester Cyanoacetic Acid tert-Butyl Ester Acetic acid, cyano-, tert-butyl ester

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.07
TPSA
50.09

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1
Consensus LogP
1.11
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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