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CAS 1060816-03-6 Ethyl 4-Ethynylbenzoate molecular structure lightbox
CAS RN: 1060816-03-6

Ethyl 4-Ethynylbenzoate

  • Product code: SSC-007893
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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: 1g, 0.25g, 5g, 10g, 0.1g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 1060816-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 4 In Stock Shanghai Inquiry
0.25g >97% 3 In Stock Shanghai Inquiry
5g >97% 3 In Stock Shenzhen Inquiry
10g >97% 3 In Stock Shanghai Inquiry
0.1g >97% 2 In Stock Shenzhen Inquiry

1060816-03-6 / ethyl 2-cyclopropyl-1,3-oxazole-4-carboxylate

ETHYL 2-CYCLOPROPYLOXAZOLE-4-CARBOXYLATE | ethyl 2-cyclopropyl-1,3-oxazole-4-carboxylate | MFCD11976754

Standard CAS: 1060816-03-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1060816-03-6
Multi CAS
Yes
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
CCOC(=O)C1=COC(=N1)C2CC2
InChI
InChI=1S/C9H11NO3/c1-2-12-9(11)7-5-13-8(10-7)6-3-4-6/h5-6H,2-4H2,1H3
InChIKey
ZKSHYKWYYPNWMQ-UHFFFAOYSA-N
Synonyms
ETHYL 2-CYCLOPROPYLOXAZOLE-4-CARBOXYLATE ethyl 2-cyclopropyl-1,3-oxazole-4-carboxylate MFCD11976754 4-OXAZOLECARBOXYLIC ACID, 2-CYCLOPROPYL-, ETHYL ESTER Ethyl2-Cyclopropyloxazole-4-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
44.43
TPSA
52.33

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.5
Consensus LogP
1.58
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.6

Drug-likeness / Medicinal Chemistry

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

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