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CAS 119304-96-0 ethyl 2-(3,4-dihydro-2H-chromen-4-yl)acetate molecular structure lightbox
CAS RN: 119304-96-0

ethyl 2-(3,4-dihydro-2H-chromen-4-yl)acetate

  • Product code: SSC-019853
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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 119304-96-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

119304-96-0 / ethyl 2-(3,4-dihydro-2H-chromen-4-yl)acetate

ETHYL 2-(CHROMAN-4-YL)ACETATE | ethyl 2-(3,4-dihydro-2H-chromen-4-yl)acetate | Ethyl2-(chroman-4-yl)acetate

Standard CAS: 119304-96-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119304-96-0
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
CCOC(=O)CC1CCOC2=CC=CC=C12
InChI
InChI=1S/C13H16O3/c1-2-15-13(14)9-10-7-8-16-12-6-4-3-5-11(10)12/h3-6,10H,2,7-9H2,1H3
InChIKey
UKJHGKSYAFMJHL-UHFFFAOYSA-N
Synonyms
ETHYL 2-(CHROMAN-4-YL)ACETATE ethyl 2-(3,4-dihydro-2H-chromen-4-yl)acetate Ethyl2-(chroman-4-yl)acetate MFCD11976262 ETHYL 2-(3,4-DIHYDRO-2H-1-BENZOPYRAN-4-YL)ACETATE

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
60.55
TPSA
35.53

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.34
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.28

Drug-likeness / Medicinal Chemistry

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

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